data_epi_1_10_CoroniticC1
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'H2 Al4.66 Ca2.51 Ce1.49 Fe1.34 Mn0 O26 Si6'
_chemical_formula_weight          1096.50
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Al'  'Al'   0.0645   0.0514
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ca'  'Ca'   0.2262   0.3064
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ce'  'Ce'  -0.2486   2.6331
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mn'  'Mn'   0.3368   0.7283
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P21/m
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 'x, -y-1/2, z'
 
_cell_length_a                    8.8967(4)
_cell_length_b                    5.7120(3)
_cell_length_c                    10.1272(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  114.920(6)
_cell_angle_gamma                 90.00
_cell_volume                      466.73(4)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.901
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              526
_exptl_absorpt_coefficient_mu     6.048
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             13126
_diffrn_reflns_av_R_equivalents   0.0427
_diffrn_reflns_av_sigmaI/netI     0.0356
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -7
_diffrn_reflns_limit_k_max        7
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          4.00
_diffrn_reflns_theta_max          35.91
_reflns_number_total              1872
_reflns_number_gt                 1530
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          1872
_refine_ls_number_parameters      123
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0506
_refine_ls_R_factor_gt            0.0320
_refine_ls_wR_factor_ref          0.0465
_refine_ls_wR_factor_gt           0.0451
_refine_ls_goodness_of_fit_ref    1.574
_refine_ls_restrained_S_all       1.575
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ca1 Ca 0.75666(9) 0.7500 0.15066(7) 0.0154(2) Uani 0.9649(15) 2 d SP . .
Ce1 Ce 0.75666(9) 0.7500 0.15066(7) 0.0154(2) Uani 0.0351(15) 2 d SP . .
Ca2 Ca 0.59517(3) 0.7500 0.42872(3) 0.01353(8) Uani 0.289(2) 2 d SP . .
Ce2 Ce 0.59517(3) 0.7500 0.42872(3) 0.01353(8) Uani 0.711(2) 2 d SP . .
Si1 Si 0.33709(12) 0.7500 0.03808(10) 0.0110(2) Uani 1 2 d S . .
Si2 Si 0.68536(12) 0.2500 0.27844(10) 0.0111(2) Uani 1 2 d S . .
Si3 Si 0.18655(11) 0.7500 0.32166(9) 0.0104(2) Uani 1 2 d S . .
Al1 Al 0.0000 0.0000 0.0000 0.0081(2) Uani 1 2 d S . .
Al2 Al 0.0000 0.0000 0.5000 0.0095(2) Uani 1 2 d S . .
Al3 Al 0.30044(7) 0.2500 0.21442(6) 0.0124(2) Uani 0.328(5) 2 d SP . .
Fe3 Fe 0.30044(7) 0.2500 0.21442(6) 0.0124(2) Uani 0.672(5) 2 d SP . .
O1 O 0.2313(2) -0.0111(3) 0.02732(18) 0.0172(4) Uani 1 1 d . . .
O2 O 0.3105(2) -0.0259(3) 0.36321(17) 0.0165(4) Uani 1 1 d . . .
O3 O 0.7954(2) 0.0141(3) 0.33825(17) 0.0169(4) Uani 1 1 d . . .
O4 O 0.0553(3) 0.2500 0.1277(2) 0.0128(5) Uani 1 2 d S . .
O5 O 0.0483(3) 0.7500 0.1489(2) 0.0131(5) Uani 1 2 d S . .
O6 O 0.0671(3) 0.7500 0.4098(2) 0.0125(5) Uani 1 2 d S . .
O7 O 0.5085(3) 0.7500 0.1780(3) 0.0182(6) Uani 1 2 d S . .
O8 O 0.5375(3) 0.2500 0.3279(3) 0.0259(7) Uani 1 2 d S . .
O9 O 0.6135(3) 0.2500 0.1004(2) 0.0236(7) Uani 1 2 d S . .
O10 O 0.0838(3) 0.2500 0.4280(3) 0.0140(5) Uani 1 2 d SD . .
H H 0.063(5) 0.2500 0.328(2) 0.020 Uiso 1 2 d SD . .
 
loop_
  _atom_site_aniso_label
  _atom_site_aniso_U_11
  _atom_site_aniso_U_22
  _atom_site_aniso_U_33
  _atom_site_aniso_U_23
  _atom_site_aniso_U_13
  _atom_site_aniso_U_12
Ca1 0.0223(4) 0.0114(5) 0.0159(3) 0.000 0.0114(3) 0.000
Ce1 0.0223(4) 0.0114(5) 0.0159(3) 0.000 0.0114(3) 0.000
Ca2 0.01163(12) 0.01581(17) 0.01109(12) 0.000 0.00278(9) 0.000
Ce2 0.01163(12) 0.01581(17) 0.01109(12) 0.000 0.00278(9) 0.000
Si1 0.0105(5) 0.0101(6) 0.0111(4) 0.000 0.0033(3) 0.000
Si2 0.0113(5) 0.0095(6) 0.0122(4) 0.000 0.0046(4) 0.000
Si3 0.0098(4) 0.0111(6) 0.0099(4) 0.000 0.0038(3) 0.000
Al1 0.0076(5) 0.0056(6) 0.0095(4) 0.0001(4) 0.0022(4) -0.0004(4)
Al2 0.0087(5) 0.0078(6) 0.0110(4) -0.0007(4) 0.0030(4) 0.0000(4)
Al3 0.0096(3) 0.0110(4) 0.0123(3) 0.000 0.0003(2) 0.000
Fe3 0.0096(3) 0.0110(4) 0.0123(3) 0.000 0.0003(2) 0.000 
O1 0.0138(9) 0.0119(11) 0.0261(9) 0.0021(8) 0.0086(7) 0.0012(8)
O2 0.0162(9) 0.0176(12) 0.0166(8) -0.0031(7) 0.0077(7) -0.0057(8)
O3 0.0138(9) 0.0101(11) 0.0200(8) -0.0015(7) 0.0006(7) -0.0004(8)
O4 0.0123(12) 0.0107(14) 0.0132(11) 0.000 0.0031(9) 0.000
O5 0.0138(12) 0.0111(15) 0.0128(11) 0.000 0.0042(9) 0.000
O6 0.0139(12) 0.0108(14) 0.0161(11) 0.000 0.0095(10) 0.000
O7 0.0142(13) 0.0202(16) 0.0158(12) 0.000 0.0020(10) 0.000
O8 0.0217(14) 0.0325(19) 0.0307(15) 0.000 0.0181(12) 0.000
O9 0.0250(15) 0.0320(19) 0.0145(12) 0.000 0.0089(11) 0.000
O10 0.0150(12) 0.0109(14) 0.0170(11) 0.000 0.0077(10) 0.000

_diffrn_measured_fraction_theta_max    0.789
_diffrn_reflns_theta_full              35.91
_diffrn_measured_fraction_theta_full   0.789
_refine_diff_density_max    1.297
_refine_diff_density_min   -0.888
_refine_diff_density_rms    0.178


data_epi_3_10_CoroniticC1
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'H2 Al4.28 Ca2.59 Ce1.41 Fe1.72 Mn0 O26 Si6'
_chemical_formula_weight          1099.47
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Al'  'Al'   0.0645   0.0514
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ca'  'Ca'   0.2262   0.3064
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ce'  'Ce'  -0.2486   2.6331
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mn'  'Mn'   0.3368   0.7283
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P21/m
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 'x, -y-1/2, z'
 
_cell_length_a                    8.9240(5)
_cell_length_b                    5.7334(3)
_cell_length_c                    10.1489(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  114.979(7)
_cell_angle_gamma                 90.00
_cell_volume                      470.70(5)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.879
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              528
_exptl_absorpt_coefficient_mu     6.093
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             13079
_diffrn_reflns_av_R_equivalents   0.0593
_diffrn_reflns_av_sigmaI/netI     0.0479
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          4.07
_diffrn_reflns_theta_max          36.28
_reflns_number_total              1800
_reflns_number_gt                 1362
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          1800
_refine_ls_number_parameters      124
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0689
_refine_ls_R_factor_gt            0.0390
_refine_ls_wR_factor_ref          0.0469
_refine_ls_wR_factor_gt           0.0447
_refine_ls_goodness_of_fit_ref    1.417
_refine_ls_restrained_S_all       1.417
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ca1 Ca 0.75756(9) 0.7500 0.15105(8) 0.0177(3) Uani 0.9710(16) 2 d SP . .
Ce1 Ce 0.75756(9) 0.7500 0.15105(8) 0.0177(3) Uani 0.0290(16) 2 d SP . .
Ca2 Ca 0.59492(3) 0.7500 0.42862(3) 0.01586(10) Uani 0.325(2) 2 d SP . .
Ce2 Ce 0.59492(3) 0.7500 0.42862(3) 0.01586(10) Uani 0.675(2) 2 d SP . .
Si1 Si 0.33757(12) 0.7500 0.03857(12) 0.0128(3) Uani 1 2 d S . .
Si2 Si 0.68582(12) 0.2500 0.27838(12) 0.0124(3) Uani 1 2 d S . .
Si3 Si 0.18677(12) 0.7500 0.32254(11) 0.0119(2) Uani 1 2 d S . .
Al1 Al 0.0000 0.0000 0.0000 0.0115(3) Uani 0.895(4) 2 d SP . .
Fe1 Fe 0.0000 0.0000 0.0000 0.0115(3) Uani 0.105(4) 2 d SP . .
Al2 Al 0.0000 0.0000 0.5000 0.0105(3) Uani 1 2 d S . .
Al3 Al 0.30079(7) 0.2500 0.21561(7) 0.0156(2) Uani 0.243(5) 2 d SP . .
Fe3 Fe 0.30079(7) 0.2500 0.21561(7) 0.0156(2) Uani 0.757(5) 2 d SP . .
O1 O 0.2318(2) -0.0117(3) 0.0276(2) 0.0183(5) Uani 1 1 d . . .
O2 O 0.3103(2) -0.0267(3) 0.36445(19) 0.0180(5) Uani 1 1 d . . .
O3 O 0.7958(2) 0.0149(3) 0.3382(2) 0.0185(5) Uani 1 1 d . . .
O4 O 0.0567(3) 0.2500 0.1289(3) 0.0153(6) Uani 1 2 d S . .
O5 O 0.0480(3) 0.7500 0.1496(3) 0.0152(6) Uani 1 2 d S . .
O6 O 0.0666(3) 0.7500 0.4095(3) 0.0149(6) Uani 1 2 d S . .
O7 O 0.5084(3) 0.7500 0.1789(3) 0.0204(7) Uani 1 2 d S . .
O8 O 0.5378(3) 0.2500 0.3268(3) 0.0270(7) Uani 1 2 d S . .
O9 O 0.6151(3) 0.2500 0.1005(3) 0.0229(7) Uani 1 2 d S . .
O10 O 0.0846(3) 0.2500 0.4286(3) 0.0144(6) Uani 1 2 d S . .
H H 0.069(5) 0.2500 0.310(5) 0.020 Uiso 1 2 d S . .
 
loop_
  _atom_site_aniso_label
  _atom_site_aniso_U_11
  _atom_site_aniso_U_22
  _atom_site_aniso_U_33
  _atom_site_aniso_U_23
  _atom_site_aniso_U_13
  _atom_site_aniso_U_12
Ca1 0.0247(4) 0.0143(4) 0.0178(5) 0.000 0.0125(3) 0.000
Ce1 0.0247(4) 0.0143(4) 0.0178(5) 0.000 0.0125(3) 0.000
Ca2 0.01315(14) 0.01978(16) 0.01250(16) 0.000 0.00332(11) 0.000
Ce2 0.01315(14) 0.01978(16) 0.01250(16) 0.000 0.00332(11) 0.000
Si1 0.0111(5) 0.0118(5) 0.0141(6) 0.000 0.0040(4) 0.000
Si2 0.0119(5) 0.0114(5) 0.0139(6) 0.000 0.0054(4) 0.000
Si3 0.0114(5) 0.0127(5) 0.0117(6) 0.000 0.0051(4) 0.000
Al1 0.0103(5) 0.0111(5) 0.0124(6) -0.0001(4) 0.0043(4) -0.0002(4)
Fe1 0.0103(5) 0.0111(5) 0.0124(6) -0.0001(4) 0.0043(4) -0.0002(4)
Al2 0.0100(5) 0.0098(5) 0.0109(6) -0.0005(4) 0.0037(4) 0.0003(4)
Al3 0.0125(3) 0.0144(3) 0.0149(4) 0.000 0.0009(3) 0.000
Fe3 0.0125(3) 0.0144(3) 0.0149(4) 0.000 0.0009(3) 0.000
O1 0.0149(9) 0.0154(10) 0.0256(12) 0.0018(8) 0.0096(8) 0.0018(7)
O2 0.0172(9) 0.0212(10) 0.0170(11) -0.0025(7) 0.0085(8) -0.0051(8)
O3 0.0147(9) 0.0152(10) 0.0195(11) -0.0015(8) 0.0013(8) 0.0003(7)
O4 0.0113(12) 0.0142(13) 0.0173(15) 0.000 0.0030(11) 0.000
O5 0.0152(13) 0.0169(14) 0.0124(14) 0.000 0.0047(11) 0.000
O6 0.0154(13) 0.0138(13) 0.0182(15) 0.000 0.0098(11) 0.000
O7 0.0148(13) 0.0214(14) 0.0195(16) 0.000 0.0019(11) 0.000
O8 0.0202(14) 0.0361(17) 0.0296(19) 0.000 0.0154(13) 0.000
O9 0.0212(15) 0.0322(17) 0.0157(16) 0.000 0.0080(12) 0.000
O10 0.0148(12) 0.0126(13) 0.0185(15) 0.000 0.0097(11) 0.000

_diffrn_measured_fraction_theta_max    0.732
_diffrn_reflns_theta_full              36.28
_diffrn_measured_fraction_theta_full   0.732
_refine_diff_density_max    1.272
_refine_diff_density_min   -1.016
_refine_diff_density_rms    0.189



data_epi_3_11_CoroniticC1
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'H2 Al4.34 Ca2.64 Ce1.36 Fe1.66 La0 O26 Si6'
_chemical_formula_weight          1092.73
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Al'  'Al'   0.0645   0.0514
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ca'  'Ca'   0.2262   0.3064
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ce'  'Ce'  -0.2486   2.6331
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'La'  'La'  -0.2871   2.4523
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P21/m
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 'x, -y-1/2, z'
 
_cell_length_a                    8.8954(3)
_cell_length_b                    5.7239(2)
_cell_length_c                    10.1294(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  115.054(4)
_cell_angle_gamma                 90.00
_cell_volume                      467.22(3)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.884
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              525
_exptl_absorpt_coefficient_mu     5.992
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             7094
_diffrn_reflns_av_R_equivalents   0.0267
_diffrn_reflns_av_sigmaI/netI     0.0165
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -7
_diffrn_reflns_limit_k_max        7
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          4.01
_diffrn_reflns_theta_max          29.28
_reflns_number_total              1247
_reflns_number_gt                 1195
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          1247
_refine_ls_number_parameters      123
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0295
_refine_ls_R_factor_gt            0.0272
_refine_ls_wR_factor_ref          0.0558
_refine_ls_wR_factor_gt           0.0556
_refine_ls_goodness_of_fit_ref    2.608
_refine_ls_restrained_S_all       2.607
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ca1 Ca 0.75752(12) 0.7500 0.15086(9) 0.0108(2) Uani 1 2 d S . .
Ca2 Ca 0.59497(4) 0.7500 0.42856(3) 0.01241(12) Uani 0.322(3) 2 d SP . .
Ce2 Ce 0.59497(4) 0.7500 0.42856(3) 0.01241(12) Uani 0.678(3) 2 d SP . .
Si1 Si 0.33765(15) 0.7500 0.03873(12) 0.0098(3) Uani 1 2 d S . .
Si2 Si 0.68597(15) 0.2500 0.27835(12) 0.0097(3) Uani 1 2 d S . .
Si3 Si 0.18681(15) 0.7500 0.32271(12) 0.0090(3) Uani 1 2 d S . .
Al1 Al 0.0000 0.0000 0.0000 0.0076(4) Uani 0.901(5) 2 d SP . .
Fe1 Fe 0.0000 0.0000 0.0000 0.0076(4) Uani 0.099(5) 2 d SP . .
Al2 Al 0.0000 0.0000 0.5000 0.0080(3) Uani 1 2 d S . .
Al3 Al 0.30083(9) 0.2500 0.21560(7) 0.0113(3) Uani 0.277(6) 2 d SP . .
Fe3 Fe 0.30083(9) 0.2500 0.21560(7) 0.0113(3) Uani 0.723(6) 2 d SP . .
O1 O 0.2319(3) -0.0114(4) 0.0280(2) 0.0159(5) Uani 1 1 d . . .
O2 O 0.3108(3) -0.0268(4) 0.3643(2) 0.0158(5) Uani 1 1 d . . .
O3 O 0.7961(3) 0.0151(4) 0.3384(2) 0.0150(5) Uani 1 1 d . . .
O4 O 0.0567(4) 0.2500 0.1293(3) 0.0127(7) Uani 1 2 d S . .
O5 O 0.0486(4) 0.7500 0.1501(3) 0.0125(7) Uani 1 2 d S . .
O6 O 0.0678(4) 0.7500 0.4101(3) 0.0111(6) Uani 1 2 d S . .
O7 O 0.5081(4) 0.7500 0.1787(3) 0.0159(7) Uani 1 2 d S . .
O8 O 0.5384(4) 0.2500 0.3281(4) 0.0246(8) Uani 1 2 d S . .
O9 O 0.6139(4) 0.2500 0.0999(3) 0.0205(8) Uani 1 2 d S . .
O10 O 0.0846(4) 0.2500 0.4290(3) 0.0128(7) Uani 1 2 d SD . .
H H 0.065(6) 0.2500 0.331(3) 0.020 Uiso 1 2 d SD . .
 
loop_
  _atom_site_aniso_label
  _atom_site_aniso_U_11
  _atom_site_aniso_U_22
  _atom_site_aniso_U_33
  _atom_site_aniso_U_23
  _atom_site_aniso_U_13
  _atom_site_aniso_U_12
Ca1 0.0171(5) 0.0075(4) 0.0111(4) 0.000 0.0090(4) 0.000
Ca2 0.0106(2) 0.0154(2) 0.00905(18) 0.000 0.00202(14) 0.000
Ce2 0.0106(2) 0.0154(2) 0.00905(18) 0.000 0.00202(14) 0.000
Si1 0.0095(7) 0.0088(6) 0.0100(6) 0.000 0.0030(5) 0.000
Si2 0.0100(7) 0.0081(6) 0.0104(6) 0.000 0.0037(5) 0.000
Si3 0.0089(6) 0.0096(6) 0.0082(5) 0.000 0.0032(5) 0.000
Al1 0.0069(7) 0.0055(6) 0.0093(6) -0.0004(4) 0.0024(5) -0.0007(4)
Fe1 0.0069(7) 0.0055(6) 0.0093(6) -0.0004(4) 0.0024(5) -0.0007(4)
Al2 0.0070(7) 0.0061(6) 0.0092(6) -0.0004(4) 0.0018(5) 0.0007(5)
Al3 0.0082(4) 0.0101(4) 0.0108(4) 0.000 -0.0006(3) 0.000
Fe3 0.0082(4) 0.0101(4) 0.0108(4) 0.000 -0.0006(3) 0.000
O1 0.0141(13) 0.0105(12) 0.0232(12) 0.0022(9) 0.0080(10) 0.0011(10)
O2 0.0154(13) 0.0167(12) 0.0153(11) -0.0038(8) 0.0065(10) -0.0062(10)
O3 0.0108(12) 0.0106(11) 0.0171(11) -0.0022(8) -0.0005(9) 0.0005(9)
O4 0.0098(17) 0.0139(16) 0.0111(14) 0.000 0.0011(13) 0.000
O5 0.0113(18) 0.0136(16) 0.0118(15) 0.000 0.0040(13) 0.000
O6 0.0097(17) 0.0105(15) 0.0146(15) 0.000 0.0066(13) 0.000
O7 0.0102(18) 0.0201(17) 0.0125(15) 0.000 -0.0001(13) 0.000
O8 0.020(2) 0.036(2) 0.0232(18) 0.000 0.0147(16) 0.000
O9 0.017(2) 0.029(2) 0.0141(16) 0.000 0.0061(15) 0.000
O10 0.0123(18) 0.0128(16) 0.0135(15) 0.000 0.0057(13) 0.000

_refine_diff_density_max    1.101
_refine_diff_density_min   -0.914


data_epi_5_3_TectoniticT1

 _audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'H2 Al4.34 Ca2.64 Ce1.36 Fe1.66 La0 O26 Si6'
_chemical_formula_weight          1092.73
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Al'  'Al'   0.0645   0.0514
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ca'  'Ca'   0.2262   0.3064
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ce'  'Ce'  -0.2486   2.6331
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'La'  'La'  -0.2871   2.4523
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P21/m
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 'x, -y-1/2, z'
 
_cell_length_a                    8.8965(5)
_cell_length_b                    5.7267(3)
_cell_length_c                    10.1242(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  114.899(8)
_cell_angle_gamma                 90.00
_cell_volume                      467.86(5)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.878
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              525
_exptl_absorpt_coefficient_mu     5.984
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             7548
_diffrn_reflns_av_R_equivalents   0.0294
_diffrn_reflns_av_sigmaI/netI     0.0167
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -7
_diffrn_reflns_limit_k_max        7
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          4.00
_diffrn_reflns_theta_max          29.26
_reflns_number_total              1271
_reflns_number_gt                 1223
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          1271
_refine_ls_number_parameters      123
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0295
_refine_ls_R_factor_gt            0.0277
_refine_ls_wR_factor_ref          0.0584
_refine_ls_wR_factor_gt           0.0582
_refine_ls_goodness_of_fit_ref    2.693
_refine_ls_restrained_S_all       2.693
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ca1 Ca 0.75794(11) 0.7500 0.15102(10) 0.0126(2) Uani 1 2 d S . .
Ca2 Ca 0.59445(4) 0.7500 0.42871(3) 0.01324(12) Uani 0.252(3) 2 d SP . .
Ce2 Ce 0.59445(4) 0.7500 0.42871(3) 0.01324(12) Uani 0.748(3) 2 d SP . .
Si1 Si 0.33765(15) 0.7500 0.03796(14) 0.0112(3) Uani 1 2 d S . .
Si2 Si 0.68623(14) 0.2500 0.27918(14) 0.0114(3) Uani 1 2 d S . .
Si3 Si 0.18691(15) 0.7500 0.32288(14) 0.0110(3) Uani 1 2 d S . .
Al1 Al 0.0000 0.0000 0.0000 0.0094(4) Uani 0.886(6) 2 d SP . .
Fe1 Fe 0.0000 0.0000 0.0000 0.0094(4) Uani 0.114(6) 2 d SP . .
Al2 Al 0.0000 0.0000 0.5000 0.0100(3) Uani 1 2 d S . .
Al3 Al 0.30116(9) 0.2500 0.21450(8) 0.0126(3) Uani 0.242(6) 2 d SP . .
Fe3 Fe 0.30116(9) 0.2500 0.21450(8) 0.0126(3) Uani 0.758(6) 2 d SP . .
O1 O 0.2318(3) -0.0121(4) 0.0267(3) 0.0174(6) Uani 1 1 d . . .
O2 O 0.3109(3) -0.0273(4) 0.3647(2) 0.0166(6) Uani 1 1 d . . .
O3 O 0.7958(3) 0.0146(4) 0.3387(2) 0.0163(5) Uani 1 1 d . . .
O4 O 0.0569(4) 0.2500 0.1296(3) 0.0152(7) Uani 1 2 d S . .
O5 O 0.0488(4) 0.7500 0.1501(3) 0.0138(7) Uani 1 2 d S . .
O6 O 0.0672(3) 0.7500 0.4101(3) 0.0119(7) Uani 1 2 d S . .
O7 O 0.5081(4) 0.7500 0.1787(3) 0.0170(8) Uani 1 2 d S . .
O8 O 0.5393(4) 0.2500 0.3305(4) 0.0245(9) Uani 1 2 d S . .
O9 O 0.6132(4) 0.2500 0.1008(4) 0.0213(8) Uani 1 2 d S . .
O10 O 0.0839(4) 0.2500 0.4284(3) 0.0148(7) Uani 1 2 d SD . .
H H 0.076(6) 0.2500 0.333(3) 0.020 Uiso 1 2 d SD . .
 
loop_
  _atom_site_aniso_label
  _atom_site_aniso_U_11
  _atom_site_aniso_U_22
  _atom_site_aniso_U_33
  _atom_site_aniso_U_23
  _atom_site_aniso_U_13
  _atom_site_aniso_U_12
Ca1 0.0205(5) 0.0099(6) 0.0118(5) 0.000 0.0112(4) 0.000
Ca2 0.01247(17) 0.0172(2) 0.00932(18) 0.000 0.00388(13) 0.000
Ce2 0.01247(17) 0.0172(2) 0.00932(18) 0.000 0.00388(13) 0.000
Si1 0.0125(6) 0.0112(8) 0.0099(6) 0.000 0.0045(5) 0.000
Si2 0.0118(6) 0.0118(8) 0.0114(7) 0.000 0.0055(5) 0.000
Si3 0.0113(6) 0.0125(8) 0.0100(6) 0.000 0.0054(5) 0.000
Al1 0.0097(6) 0.0089(8) 0.0100(7) -0.0006(5) 0.0045(5) -0.0002(5)
Fe1 0.0097(6) 0.0089(8) 0.0100(7) -0.0006(5) 0.0045(5) -0.0002(5)
Al2 0.0101(6) 0.0099(8) 0.0099(7) -0.0001(5) 0.0042(5) 0.0004(5)
Al3 0.0105(4) 0.0131(5) 0.0111(4) 0.000 0.0017(3) 0.000
Fe3 0.0105(4) 0.0131(5) 0.0111(4) 0.000 0.0017(3) 0.000
O1 0.0164(11) 0.0150(15) 0.0221(13) 0.0014(10) 0.0094(10) 0.0009(10)
O2 0.0172(11) 0.0185(15) 0.0152(12) -0.0020(10) 0.0079(10) -0.0064(10)
O3 0.0148(11) 0.0132(14) 0.0171(12) -0.0023(10) 0.0031(10) 0.0008(10)
O4 0.0122(15) 0.016(2) 0.0146(17) 0.000 0.0030(14) 0.000
O5 0.0150(16) 0.015(2) 0.0130(17) 0.000 0.0069(14) 0.000
O6 0.0137(15) 0.0119(19) 0.0132(17) 0.000 0.0087(14) 0.000
O7 0.0155(16) 0.022(2) 0.0121(17) 0.000 0.0042(14) 0.000
O8 0.0201(17) 0.039(3) 0.021(2) 0.000 0.0141(16) 0.000
O9 0.0208(18) 0.029(2) 0.0144(18) 0.000 0.0079(15) 0.000
O10 0.0151(16) 0.017(2) 0.0154(18) 0.000 0.0089(14) 0.000

_diffrn_measured_fraction_theta_max    0.911
_diffrn_reflns_theta_full              29.26
_diffrn_measured_fraction_theta_full   0.911
_refine_diff_density_max    1.204
_refine_diff_density_min   -0.937
_refine_diff_density_rms    0.155



data_epi_5_5_TectoniticT1
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'H2 Al4.36 Ca2.55 Ce1.45 Fe1.64 O26 Si6'
_chemical_formula_weight          1101.16
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Al'  'Al'   0.0645   0.0514
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ca'  'Ca'   0.2262   0.3064
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ce'  'Ce'  -0.2486   2.6331
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P21/m
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 'x, -y-1/2, z'
 
_cell_length_a                    8.9144(5)
_cell_length_b                    5.72360(10)
_cell_length_c                    10.1400(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  114.968(7)
_cell_angle_gamma                 90.00
_cell_volume                      469.02(4)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.899
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              528
_exptl_absorpt_coefficient_mu     6.143
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             12967
_diffrn_reflns_av_R_equivalents   0.0353
_diffrn_reflns_av_sigmaI/netI     0.0230
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          4.07
_diffrn_reflns_theta_max          36.11
_reflns_number_total              1599
_reflns_number_gt                 1415
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          1599
_refine_ls_number_parameters      124
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0356
_refine_ls_R_factor_gt            0.0271
_refine_ls_wR_factor_ref          0.0446
_refine_ls_wR_factor_gt           0.0440
_refine_ls_goodness_of_fit_ref    1.807
_refine_ls_restrained_S_all       1.807
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ca1 Ca 0.75835(9) 0.7500 0.15135(8) 0.0136(2) Uani 0.9840(15) 2 d SP . .
Ce1 Ce 0.75835(9) 0.7500 0.15135(8) 0.0136(2) Uani 0.0160(15) 2 d SP . .
Ca2 Ca 0.59520(3) 0.7500 0.42853(3) 0.01165(8) Uani 0.282(2) 2 d SP . .
Ce2 Ce 0.59520(3) 0.7500 0.42853(3) 0.01165(8) Uani 0.718(2) 2 d SP . .
Si1 Si 0.33647(12) 0.7500 0.03851(11) 0.0085(2) Uani 1 2 d S . .
Si2 Si 0.68495(12) 0.2500 0.27881(11) 0.0082(2) Uani 1 2 d S . .
Si3 Si 0.18606(12) 0.7500 0.32192(11) 0.0079(2) Uani 1 2 d S . .
Al1 Al 0.0000 0.0000 0.0000 0.0082(3) Uani 0.924(4) 2 d SP . .
Fe1 Fe 0.0000 0.0000 0.0000 0.0082(3) Uani 0.076(4) 2 d SP . .
Al2 Al 0.0000 0.0000 0.5000 0.0069(2) Uani 1 2 d S . .
Al3 Al 0.29926(7) 0.2500 0.21512(7) 0.01121(19) Uani 0.241(5) 2 d SP . .
Fe3 Fe 0.29926(7) 0.2500 0.21512(7) 0.01121(19) Uani 0.759(5) 2 d SP . .
O1 O 0.2312(2) -0.0110(2) 0.0286(2) 0.0139(4) Uani 1 1 d . . .
O2 O 0.3099(2) -0.0266(3) 0.36394(19) 0.0142(4) Uani 1 1 d . . .
O3 O 0.7948(2) 0.0141(2) 0.3399(2) 0.0128(4) Uani 1 1 d . . .
O4 O 0.0557(3) 0.2500 0.1291(3) 0.0106(5) Uani 1 2 d S . .
O5 O 0.0480(3) 0.7500 0.1491(3) 0.0107(5) Uani 1 2 d S . .
O6 O 0.0647(3) 0.7500 0.4078(3) 0.0102(5) Uani 1 2 d S . .
O7 O 0.5079(3) 0.7500 0.1787(3) 0.0136(5) Uani 1 2 d S . .
O8 O 0.5352(3) 0.2500 0.3264(3) 0.0217(6) Uani 1 2 d S . .
O9 O 0.6157(3) 0.2500 0.1009(3) 0.0193(6) Uani 1 2 d S . .
O10 O 0.0830(3) 0.2500 0.4270(3) 0.0119(5) Uani 1 2 d SD . .
H H 0.056(5) 0.2500 0.327(2) 0.020 Uiso 1 2 d SD . .
 
loop_
  _atom_site_aniso_label
  _atom_site_aniso_U_11
  _atom_site_aniso_U_22
  _atom_site_aniso_U_33
  _atom_site_aniso_U_23
  _atom_site_aniso_U_13
  _atom_site_aniso_U_12
Ca1 0.0198(5) 0.0108(3) 0.0139(5) 0.000 0.0106(4) 0.000
Ce1 0.0198(5) 0.0108(3) 0.0139(5) 0.000 0.0106(4) 0.000
Ca2 0.01019(14) 0.01374(11) 0.00918(16) 0.000 0.00230(13) 0.000
Ce2 0.01019(14) 0.01374(11) 0.00918(16) 0.000 0.00230(13) 0.000
Si1 0.0082(5) 0.0079(3) 0.0088(6) 0.000 0.0030(5) 0.000
Si2 0.0082(5) 0.0070(3) 0.0090(6) 0.000 0.0033(5) 0.000
Si3 0.0077(5) 0.0087(3) 0.0077(6) 0.000 0.0037(5) 0.000
Al1 0.0077(5) 0.0068(4) 0.0094(6) 0.0002(4) 0.0031(5) -0.0004(3)
Fe1 0.0077(5) 0.0068(4) 0.0094(6) 0.0002(4) 0.0031(5) -0.0004(3)
Al2 0.0068(5) 0.0058(3) 0.0072(6) -0.0002(4) 0.0021(5) -0.0001(3)
Al3 0.0085(3) 0.0101(2) 0.0113(4) 0.000 0.0005(3) 0.000
Fe3 0.0085(3) 0.0101(2) 0.0113(4) 0.000 0.0005(3) 0.000
O1 0.0130(10) 0.0095(6) 0.0207(12) 0.0026(7) 0.0085(9) 0.0014(7)
O2 0.0129(10) 0.0172(7) 0.0134(11) -0.0041(7) 0.0063(9) -0.0063(7)
O3 0.0105(9) 0.0082(6) 0.0153(11) -0.0019(7) 0.0010(9) 0.0003(6)
O4 0.0083(13) 0.0112(9) 0.0091(14) 0.000 0.0004(12) 0.000
O5 0.0102(13) 0.0115(9) 0.0093(14) 0.000 0.0031(12) 0.000
O6 0.0105(13) 0.0092(9) 0.0134(15) 0.000 0.0074(12) 0.000
O7 0.0109(14) 0.0164(10) 0.0099(15) 0.000 0.0008(13) 0.000
O8 0.0163(15) 0.0306(13) 0.0254(18) 0.000 0.0157(14) 0.000
O9 0.0205(16) 0.0255(12) 0.0119(16) 0.000 0.0069(14) 0.000
O10 0.0124(13) 0.0098(9) 0.0150(15) 0.000 0.0074(13) 0.000

_diffrn_measured_fraction_theta_max    0.662
_diffrn_reflns_theta_full              36.11
_diffrn_measured_fraction_theta_full   0.662
_refine_diff_density_max    1.101
_refine_diff_density_min   -0.731
_refine_diff_density_rms    0.146



data_epi_8_1_MyloniticM2
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'H2 Al4.07 Ca2.47 Ce1.53 Fe1.93 O26 Si6'
_chemical_formula_weight          1117.54
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Al'  'Al'   0.0645   0.0514
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ca'  'Ca'   0.2262   0.3064
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ce'  'Ce'  -0.2486   2.6331
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P21/m
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 'x, -y-1/2, z'
 
_cell_length_a                    8.9185(10)
_cell_length_b                    5.7452(3)
_cell_length_c                    10.1472(9)
_cell_angle_alpha                 90.00
_cell_angle_beta                  114.910(10)
_cell_angle_gamma                 90.00
_cell_volume                      471.56(7)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.935
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              535
_exptl_absorpt_coefficient_mu     6.477
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             13265
_diffrn_reflns_av_R_equivalents   0.0568
_diffrn_reflns_av_sigmaI/netI     0.0460
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          4.07
_diffrn_reflns_theta_max          36.18
_reflns_number_total              1695
_reflns_number_gt                 1291
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          1695
_refine_ls_number_parameters      124
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0549
_refine_ls_R_factor_gt            0.0299
_refine_ls_wR_factor_ref          0.0427
_refine_ls_wR_factor_gt           0.0406
_refine_ls_goodness_of_fit_ref    1.277
_refine_ls_restrained_S_all       1.277
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ca1 Ca 0.75772(11) 0.7500 0.15098(8) 0.0139(3) Uani 0.9755(16) 2 d SP . .
Ce1 Ce 0.75772(11) 0.7500 0.15098(8) 0.0139(3) Uani 0.0245(16) 2 d SP . .
Ca2 Ca 0.59446(4) 0.7500 0.42865(3) 0.01252(9) Uani 0.259(3) 2 d SP . .
Ce2 Ce 0.59446(4) 0.7500 0.42865(3) 0.01252(9) Uani 0.741(3) 2 d SP . .
Si1 Si 0.33829(15) 0.7500 0.03822(12) 0.0098(3) Uani 1 2 d S . .
Si2 Si 0.68647(15) 0.2500 0.27896(12) 0.0099(3) Uani 1 2 d S . .
Si3 Si 0.18748(14) 0.7500 0.32313(11) 0.0088(3) Uani 1 2 d S . .
Al1 Al 0.0000 0.0000 0.0000 0.0084(3) Uani 0.816(4) 2 d SP . .
Fe1 Fe 0.0000 0.0000 0.0000 0.0084(3) Uani 0.184(4) 2 d SP . .
Al2 Al 0.0000 0.0000 0.5000 0.0078(3) Uani 1 2 d S . .
Al3 Al 0.30129(8) 0.2500 0.21516(7) 0.0116(2) Uani 0.216(5) 2 d SP . .
Fe3 Fe 0.30129(8) 0.2500 0.21516(7) 0.0116(2) Uani 0.784(5) 2 d SP . .
O1 O 0.2327(2) -0.0115(3) 0.02750(19) 0.0152(5) Uani 1 1 d . . .
O2 O 0.3120(2) -0.0270(3) 0.36514(18) 0.0142(5) Uani 1 1 d . . .
O3 O 0.7969(2) 0.0153(3) 0.33790(19) 0.0148(4) Uani 1 1 d . . .
O4 O 0.0565(3) 0.2500 0.1298(3) 0.0131(6) Uani 1 2 d S . .
O5 O 0.0492(3) 0.7500 0.1512(3) 0.0133(6) Uani 1 2 d S . .
O6 O 0.0672(3) 0.7500 0.4107(3) 0.0108(6) Uani 1 2 d S . .
O7 O 0.5087(4) 0.7500 0.1788(3) 0.0148(6) Uani 1 2 d S . .
O8 O 0.5404(4) 0.2500 0.3296(3) 0.0223(7) Uani 1 2 d S . .
O9 O 0.6134(4) 0.2500 0.1012(3) 0.0209(7) Uani 1 2 d S . .
O10 O 0.0853(4) 0.2500 0.4291(3) 0.0129(6) Uani 1 2 d SD . .
H H 0.064(5) 0.2500 0.330(2) 0.020 Uiso 1 2 d SD . .
 
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Ca1 0.0199(6) 0.0117(3) 0.0138(5) 0.000 0.0107(4) 0.000
Ce1 0.0199(6) 0.0117(3) 0.0138(5) 0.000 0.0107(4) 0.000
Ca2 0.0102(2) 0.01725(13) 0.00879(16) 0.000 0.00269(14) 0.000
Ce2 0.0102(2) 0.01725(13) 0.00879(16) 0.000 0.00269(14) 0.000
Si1 0.0096(7) 0.0097(4) 0.0098(6) 0.000 0.0039(6) 0.000
Si2 0.0110(7) 0.0088(4) 0.0105(6) 0.000 0.0051(6) 0.000
Si3 0.0085(7) 0.0100(4) 0.0084(6) 0.000 0.0041(6) 0.000
Al1 0.0068(7) 0.0082(4) 0.0091(5) 0.0008(4) 0.0024(5) -0.0001(4)
Fe1 0.0068(7) 0.0082(4) 0.0091(5) 0.0008(4) 0.0024(5) -0.0001(4)
Al2 0.0066(8) 0.0080(4) 0.0083(6) -0.0005(4) 0.0027(6) -0.0001(4)
Al3 0.0079(5) 0.0119(3) 0.0110(4) 0.000 0.0002(3) 0.000
Fe3 0.0079(5) 0.0119(3) 0.0110(4) 0.000 0.0002(3) 0.000
O1 0.0135(13) 0.0117(8) 0.0208(11) 0.0010(8) 0.0076(11) 0.0013(8)
O2 0.0141(14) 0.0160(9) 0.0127(10) -0.0024(7) 0.0059(10) -0.0048(8)
O3 0.0119(13) 0.0115(8) 0.0155(10) -0.0016(8) 0.0003(10) 0.0002(8)
O4 0.0116(19) 0.0158(12) 0.0115(14) 0.000 0.0046(15) 0.000
O5 0.0115(19) 0.0170(12) 0.0115(15) 0.000 0.0049(14) 0.000
O6 0.0085(18) 0.0122(11) 0.0133(14) 0.000 0.0061(14) 0.000
O7 0.0091(19) 0.0208(13) 0.0090(14) 0.000 -0.0016(14) 0.000
O8 0.016(2) 0.0361(16) 0.0187(16) 0.000 0.0106(16) 0.000
O9 0.023(2) 0.0277(14) 0.0148(16) 0.000 0.0105(16) 0.000
O10 0.0141(18) 0.0112(11) 0.0148(15) 0.000 0.0075(14) 0.000

_diffrn_measured_fraction_theta_max    0.692
_diffrn_reflns_theta_full              36.18
_diffrn_measured_fraction_theta_full   0.692
_refine_diff_density_max    1.263
_refine_diff_density_min   -1.041
_refine_diff_density_rms    0.181



