 
data_fluorbritholite-(Nd)
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             fluorbritholite-(Nd)
_chemical_melting_point           ?
_chemical_formula_moiety          
 'La6.86 O24 Si6, 0.38(Cl), 1.62(O), 3.138(Ca)'
_chemical_formula_sum
 'Ca3.14 Cl0.38 La6.86 O25.62 Si6' 
_chemical_formula_weight          1670.90

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Ca'  'Ca'   0.2262   0.3064
 '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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 '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'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       hexagonal
_space_group_IT_number            176
_space_group_name_H-M_alt         'P 63/m'
_space_group_name_Hall            '-P 6c'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 '-x, -y, z+1/2'
 'y, -x+y, z+1/2'
 'x-y, x, z+1/2'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 'x, y, -z-1/2'
 '-y, x-y, -z-1/2'
 '-x+y, -x, -z-1/2'
 
_cell_length_a                    9.5994(3)
_cell_length_b                    9.5994(3)
_cell_length_c                    6.9892(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      557.76(5)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     1002 
_cell_measurement_theta_min       3.35
_cell_measurement_theta_max       12.56
 
_exptl_crystal_description        block 
_exptl_crystal_colour             brown 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     4.975         
_exptl_crystal_F_000              750
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.060
_exptl_crystal_size_mid           0.055
_exptl_crystal_size_min           0.045 
_exptl_absorpt_coefficient_mu     14.050
_shelx_estimated_absorpt_T_min    0.619 
_shelx_estimated_absorpt_T_max    0.706 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.619 
_exptl_absorpt_correction_T_max   0.706
_exptl_absorpt_process_details    'ABSPACK' 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       273(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'                       
_diffrn_measurement_device_type   'Bruker D8' 
_diffrn_measurement_method        'ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             14017
_diffrn_reflns_av_unetI/netI      0.0259
_diffrn_reflns_av_R_equivalents   0.0705
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -10
_diffrn_reflns_limit_l_max        10
_diffrn_reflns_theta_min          2.450
_diffrn_reflns_theta_max          32.029
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              704
_reflns_number_gt                 578
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Apex3'
_computing_cell_refinement        'Apex3'
_computing_data_reduction         'Apex3'
_computing_structure_solution     'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 2001)'
_computing_publication_material   'SHELXL-2013 (Sheldrick, 2008)'
 
_refine_special_details
;
 ?
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0390P)²+9.7559P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          704
_refine_ls_number_parameters      42
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0546
_refine_ls_R_factor_gt            0.0429
_refine_ls_wR_factor_ref          0.1081
_refine_ls_wR_factor_gt           0.1001
_refine_ls_goodness_of_fit_ref    1.102
_refine_ls_restrained_S_all       1.102
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
RE1 La 0.3333 0.6667 0.00045(13) 0.0237(3) Uani 0.658(13) 3 d S T P . .
Ca1 Ca 0.3333 0.6667 0.00045(13) 0.0237(3) Uani 0.342(13) 3 d S T P . .
RE2 La 0.24039(9) 0.99206(9) 0.2500 0.0265(3) Uani 0.705(13) 2 d S T P . .
Ca2 Ca 0.24039(9) 0.99206(9) 0.2500 0.0265(3) Uani 0.295(13) 2 d S T P . .
Si Si 0.4017(3) 0.3730(3) 0.2500 0.0206(7) Uani 1 2 d S T P . .
O2 O 0.3268(11) 0.4899(10) 0.2500 0.0339(18) Uani 1 2 d S T P . .
O3 O 0.5962(9) 0.4683(9) 0.2500 0.037(2) Uani 1 2 d S T P . .
O4 O 0.3461(11) 0.2556(8) 0.0643(10) 0.052(2) Uani 1 1 d . . . . .
O1 O 0.0000 0.0000 0.2500 0.081(12) Uani 0.81 6 d S T P . .
Cl1 Cl 0.0000 0.0000 0.093(13) 0.081(12) Uani 0.095 3 d S T P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
RE1 O2 2.412(5) 3_565 ?
RE1 O2 2.412(5) 2_665 ?
RE1 O2 2.412(5) . ?
RE1 O3 2.465(6) 7_665 ?
RE1 O3 2.465(6) 8_565 ?
RE1 O3 2.465(6) 9 ?
RE1 O4 2.816(9) 8_565 ?
RE1 O4 2.816(9) 9 ?
RE1 O4 2.816(9) 7_665 ?
RE1 Si 3.263(2) 9 ?
RE1 Si 3.263(2) 8_565 ?
RE1 Si 3.263(2) 7_665 ?
RE2 O1 2.3466(8) 1_565 ?
RE2 O4 2.365(6) 8_565 ?
RE2 O4 2.365(6) 5_565 ?
RE2 O3 2.424(8) 2_665 ?
RE2 O4 2.558(7) 10_566 ?
RE2 O4 2.558(7) 1_565 ?
RE2 Cl1 2.59(4) 1_565 ?
RE2 Cl1 2.59(4) 10_566 ?
RE2 O2 2.765(10) 3_565 ?
RE2 Si 3.179(3) 1_565 ?
RE2 Si 3.346(3) 3_565 ?
RE2 Cl1 3.35(6) 7_565 ?
Si O2 1.608(8) . ?
Si O3 1.617(8) . ?
Si O4 1.624(6) 10_556 ?
Si O4 1.624(6) . ?
Si Ca2 3.179(3) 1_545 ?
Si RE2 3.179(3) 1_545 ?
Si RE1 3.263(2) 4_665 ?
Si Ca1 3.263(2) 4_665 ?
Si RE1 3.263(2) 7_665 ?
Si Ca1 3.263(2) 7_665 ?
Si RE2 3.346(3) 2_665 ?
Si Ca2 3.346(3) 2_665 ?
O2 Ca1 2.412(5) 10_556 ?
O2 RE1 2.412(5) 10_556 ?
O2 Ca2 2.765(9) 2_665 ?
O2 RE2 2.765(9) 2_665 ?
O3 Ca2 2.424(8) 3_565 ?
O3 RE2 2.424(8) 3_565 ?
O3 RE1 2.465(6) 7_665 ?
O3 Ca1 2.465(6) 7_665 ?
O3 Ca1 2.465(6) 4_665 ?
O3 RE1 2.465(6) 4_665 ?
O4 Ca2 2.365(6) 9_655 ?
O4 RE2 2.365(6) 9_655 ?
O4 Ca2 2.558(7) 1_545 ?
O4 RE2 2.558(7) 1_545 ?
O4 RE1 2.816(9) 7_665 ?
O4 Ca1 2.816(9) 7_665 ?
O1 Cl1 1.10(9) . ?
O1 Cl1 1.10(9) 10_556 ?
O1 Ca2 2.3466(8) 3_455 ?
O1 RE2 2.3466(8) 3_455 ?
O1 RE2 2.3466(8) 2_665 ?
O1 Ca2 2.3466(8) 2_665 ?
O1 RE2 2.3466(8) 1_545 ?
O1 Ca2 2.3466(8) 1_545 ?
Cl1 Cl1 1.30(18) 7 ?
Cl1 Cl1 2.20(18) 10_556 ?
Cl1 Ca2 2.59(4) 2_665 ?
Cl1 RE2 2.59(4) 2_665 ?
Cl1 RE2 2.59(4) 1_545 ?
Cl1 Ca2 2.59(4) 1_545 ?
Cl1 RE2 2.59(4) 3_455 ?
Cl1 Ca2 2.59(4) 3_455 ?
Cl1 Ca2 3.35(6) 8_445 ?
Cl1 RE2 3.35(6) 8_445 ?
Cl1 RE2 3.35(6) 7_565 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O2 RE1 O2 73.5(2) 3_565 2_665 ?
O2 RE1 O2 73.5(2) 3_565 . ?
O2 RE1 O2 73.5(2) 2_665 . ?
O2 RE1 O3 153.5(3) 3_565 7_665 ?
O2 RE1 O3 125.8(3) 2_665 7_665 ?
O2 RE1 O3 93.52(18) . 7_665 ?
O2 RE1 O3 125.8(3) 3_565 8_565 ?
O2 RE1 O3 93.52(18) 2_665 8_565 ?
O2 RE1 O3 153.5(3) . 8_565 ?
O3 RE1 O3 75.1(2) 7_665 8_565 ?
O2 RE1 O3 93.52(18) 3_565 9 ?
O2 RE1 O3 153.5(3) 2_665 9 ?
O2 RE1 O3 125.8(3) . 9 ?
O3 RE1 O3 75.1(2) 7_665 9 ?
O3 RE1 O3 75.1(2) 8_565 9 ?
O2 RE1 O4 68.4(2) 3_565 8_565 ?
O2 RE1 O4 86.8(2) 2_665 8_565 ?
O2 RE1 O4 140.68(19) . 8_565 ?
O3 RE1 O4 125.22(19) 7_665 8_565 ?
O3 RE1 O4 58.3(2) 8_565 8_565 ?
O3 RE1 O4 66.8(2) 9 8_565 ?
O2 RE1 O4 86.8(2) 3_565 9 ?
O2 RE1 O4 140.68(19) 2_665 9 ?
O2 RE1 O4 68.4(2) . 9 ?
O3 RE1 O4 66.8(2) 7_665 9 ?
O3 RE1 O4 125.22(19) 8_565 9 ?
O3 RE1 O4 58.3(2) 9 9 ?
O4 RE1 O4 117.47(7) 8_565 9 ?
O2 RE1 O4 140.68(19) 3_565 7_665 ?
O2 RE1 O4 68.4(2) 2_665 7_665 ?
O2 RE1 O4 86.8(2) . 7_665 ?
O3 RE1 O4 58.3(2) 7_665 7_665 ?
O3 RE1 O4 66.8(2) 8_565 7_665 ?
O3 RE1 O4 125.22(19) 9 7_665 ?
O4 RE1 O4 117.47(7) 8_565 7_665 ?
O4 RE1 O4 117.47(7) 9 7_665 ?
O2 RE1 Si 93.08(17) 3_565 9 ?
O2 RE1 Si 165.61(15) 2_665 9 ?
O2 RE1 Si 98.1(2) . 9 ?
O3 RE1 Si 65.41(18) 7_665 9 ?
O3 RE1 Si 98.65(14) 8_565 9 ?
O3 RE1 Si 28.72(18) 9 9 ?
O4 RE1 Si 93.08(14) 8_565 9 ?
O4 RE1 Si 29.85(13) 9 9 ?
O4 RE1 Si 123.70(13) 7_665 9 ?
O2 RE1 Si 98.1(2) 3_565 8_565 ?
O2 RE1 Si 93.08(17) 2_665 8_565 ?
O2 RE1 Si 165.61(15) . 8_565 ?
O3 RE1 Si 98.65(14) 7_665 8_565 ?
O3 RE1 Si 28.71(18) 8_565 8_565 ?
O3 RE1 Si 65.41(18) 9 8_565 ?
O4 RE1 Si 29.85(13) 8_565 8_565 ?
O4 RE1 Si 123.70(13) 9 8_565 ?
O4 RE1 Si 93.08(14) 7_665 8_565 ?
Si RE1 Si 93.92(4) 9 8_565 ?
O2 RE1 Si 165.61(15) 3_565 7_665 ?
O2 RE1 Si 98.1(2) 2_665 7_665 ?
O2 RE1 Si 93.08(17) . 7_665 ?
O3 RE1 Si 28.72(18) 7_665 7_665 ?
O3 RE1 Si 65.41(18) 8_565 7_665 ?
O3 RE1 Si 98.65(14) 9 7_665 ?
O4 RE1 Si 123.70(14) 8_565 7_665 ?
O4 RE1 Si 93.08(14) 9 7_665 ?
O4 RE1 Si 29.85(13) 7_665 7_665 ?
Si RE1 Si 93.92(4) 9 7_665 ?
Si RE1 Si 93.92(4) 8_565 7_665 ?
O1 RE2 O4 103.7(2) 1_565 8_565 ?
O1 RE2 O4 103.7(2) 1_565 5_565 ?
O4 RE2 O4 136.5(4) 8_565 5_565 ?
O1 RE2 O3 150.62(19) 1_565 2_665 ?
O4 RE2 O3 86.13(18) 8_565 2_665 ?
O4 RE2 O3 86.13(18) 5_565 2_665 ?
O1 RE2 O4 83.02(19) 1_565 10_566 ?
O4 RE2 O4 137.9(2) 8_565 10_566 ?
O4 RE2 O4 78.46(14) 5_565 10_566 ?
O3 RE2 O4 71.8(2) 2_665 10_566 ?
O1 RE2 O4 83.02(19) 1_565 1_565 ?
O4 RE2 O4 78.46(14) 8_565 1_565 ?
O4 RE2 O4 137.9(2) 5_565 1_565 ?
O3 RE2 O4 71.8(2) 2_665 1_565 ?
O4 RE2 O4 61.0(3) 10_566 1_565 ?
O1 RE2 Cl1 25.1(18) 1_565 1_565 ?
O4 RE2 Cl1 79.7(17) 8_565 1_565 ?
O4 RE2 Cl1 127.5(17) 5_565 1_565 ?
O3 RE2 Cl1 142.1(11) 2_665 1_565 ?
O4 RE2 Cl1 96.0(9) 10_566 1_565 ?
O4 RE2 Cl1 71.0(8) 1_565 1_565 ?
O1 RE2 Cl1 25.1(18) 1_565 10_566 ?
O4 RE2 Cl1 127.5(17) 8_565 10_566 ?
O4 RE2 Cl1 79.7(17) 5_565 10_566 ?
O3 RE2 Cl1 142.1(11) 2_665 10_566 ?
O4 RE2 Cl1 71.0(8) 10_566 10_566 ?
O4 RE2 Cl1 96.0(9) 1_565 10_566 ?
Cl1 RE2 Cl1 50(4) 1_565 10_566 ?
O1 RE2 O2 108.19(15) 1_565 3_565 ?
O4 RE2 O2 69.88(19) 8_565 3_565 ?
O4 RE2 O2 69.88(19) 5_565 3_565 ?
O3 RE2 O2 101.2(2) 2_665 3_565 ?
O4 RE2 O2 148.04(16) 10_566 3_565 ?
O4 RE2 O2 148.04(16) 1_565 3_565 ?
Cl1 RE2 O2 106.4(3) 1_565 3_565 ?
Cl1 RE2 O2 106.4(3) 10_566 3_565 ?
O1 RE2 Si 83.34(5) 1_565 1_565 ?
O4 RE2 Si 108.04(18) 8_565 1_565 ?
O4 RE2 Si 108.04(18) 5_565 1_565 ?
O3 RE2 Si 67.28(19) 2_665 1_565 ?
O4 RE2 Si 30.52(14) 10_566 1_565 ?
O4 RE2 Si 30.52(14) 1_565 1_565 ?
Cl1 RE2 Si 83.97(11) 1_565 1_565 ?
Cl1 RE2 Si 83.97(11) 10_566 1_565 ?
O2 RE2 Si 168.47(16) 3_565 1_565 ?
O1 RE2 Si 79.65(5) 1_565 3_565 ?
O4 RE2 Si 76.31(15) 8_565 3_565 ?
O4 RE2 Si 76.31(15) 5_565 3_565 ?
O3 RE2 Si 129.73(19) 2_665 3_565 ?
O4 RE2 Si 144.83(15) 10_566 3_565 ?
O4 RE2 Si 144.83(15) 1_565 3_565 ?
Cl1 RE2 Si 80.64(16) 1_565 3_565 ?
Cl1 RE2 Si 80.64(16) 10_566 3_565 ?
O2 RE2 Si 28.54(15) 3_565 3_565 ?
Si RE2 Si 162.99(6) 1_565 3_565 ?
O1 RE2 Cl1 45.6(11) 1_565 7_565 ?
O4 RE2 Cl1 60.2(10) 8_565 7_565 ?
O4 RE2 Cl1 146.1(10) 5_565 7_565 ?
O3 RE2 Cl1 127.6(9) 2_665 7_565 ?
O4 RE2 Cl1 106.1(5) 10_566 7_565 ?
O4 RE2 Cl1 63.4(4) 1_565 7_565 ?
Cl1 RE2 Cl1 21(3) 1_565 7_565 ?
Cl1 RE2 Cl1 70.7(7) 10_566 7_565 ?
O2 RE2 Cl1 102.6(3) 3_565 7_565 ?
Si RE2 Cl1 85.34(10) 1_565 7_565 ?
Si RE2 Cl1 82.78(16) 3_565 7_565 ?
O2 Si O3 113.4(5) . . ?
O2 Si O4 112.2(3) . 10_556 ?
O3 Si O4 106.2(4) . 10_556 ?
O2 Si O4 112.2(3) . . ?
O3 Si O4 106.2(4) . . ?
O4 Si O4 106.1(5) 10_556 . ?
O2 Si Ca2 132.3(4) . 1_545 ?
O3 Si Ca2 114.3(3) . 1_545 ?
O4 Si Ca2 53.1(3) 10_556 1_545 ?
O4 Si Ca2 53.1(3) . 1_545 ?
O2 Si RE2 132.3(4) . 1_545 ?
O3 Si RE2 114.3(3) . 1_545 ?
O4 Si RE2 53.1(3) 10_556 1_545 ?
O4 Si RE2 53.1(3) . 1_545 ?
Ca2 Si RE2 0.0 1_545 1_545 ?
O2 Si RE1 136.7(2) . 4_665 ?
O3 Si RE1 47.1(2) . 4_665 ?
O4 Si RE1 59.7(3) 10_556 4_665 ?
O4 Si RE1 110.6(3) . 4_665 ?
Ca2 Si RE1 79.96(6) 1_545 4_665 ?
RE2 Si RE1 79.96(6) 1_545 4_665 ?
O2 Si Ca1 136.7(2) . 4_665 ?
O3 Si Ca1 47.1(2) . 4_665 ?
O4 Si Ca1 59.7(3) 10_556 4_665 ?
O4 Si Ca1 110.6(3) . 4_665 ?
Ca2 Si Ca1 79.96(6) 1_545 4_665 ?
RE2 Si Ca1 79.96(6) 1_545 4_665 ?
RE1 Si Ca1 0.0 4_665 4_665 ?
O2 Si RE1 136.7(2) . 7_665 ?
O3 Si RE1 47.1(2) . 7_665 ?
O4 Si RE1 110.6(3) 10_556 7_665 ?
O4 Si RE1 59.7(3) . 7_665 ?
Ca2 Si RE1 79.96(6) 1_545 7_665 ?
RE2 Si RE1 79.96(6) 1_545 7_665 ?
RE1 Si RE1 64.88(6) 4_665 7_665 ?
Ca1 Si RE1 64.88(6) 4_665 7_665 ?
O2 Si Ca1 136.7(2) . 7_665 ?
O3 Si Ca1 47.1(2) . 7_665 ?
O4 Si Ca1 110.6(3) 10_556 7_665 ?
O4 Si Ca1 59.7(3) . 7_665 ?
Ca2 Si Ca1 79.96(6) 1_545 7_665 ?
RE2 Si Ca1 79.96(6) 1_545 7_665 ?
RE1 Si Ca1 64.88(6) 4_665 7_665 ?
Ca1 Si Ca1 64.88(6) 4_665 7_665 ?
RE1 Si Ca1 0.00(3) 7_665 7_665 ?
O2 Si RE2 55.2(3) . 2_665 ?
O3 Si RE2 168.7(3) . 2_665 ?
O4 Si RE2 80.3(3) 10_556 2_665 ?
O4 Si RE2 80.3(3) . 2_665 ?
Ca2 Si RE2 77.01(6) 1_545 2_665 ?
RE2 Si RE2 77.01(6) 1_545 2_665 ?
RE1 Si RE2 139.94(5) 4_665 2_665 ?
Ca1 Si RE2 139.94(5) 4_665 2_665 ?
RE1 Si RE2 139.94(5) 7_665 2_665 ?
Ca1 Si RE2 139.94(5) 7_665 2_665 ?
O2 Si Ca2 55.2(3) . 2_665 ?
O3 Si Ca2 168.7(3) . 2_665 ?
O4 Si Ca2 80.3(3) 10_556 2_665 ?
O4 Si Ca2 80.3(3) . 2_665 ?
Ca2 Si Ca2 77.01(6) 1_545 2_665 ?
RE2 Si Ca2 77.01(6) 1_545 2_665 ?
RE1 Si Ca2 139.94(5) 4_665 2_665 ?
Ca1 Si Ca2 139.94(5) 4_665 2_665 ?
RE1 Si Ca2 139.94(5) 7_665 2_665 ?
Ca1 Si Ca2 139.94(5) 7_665 2_665 ?
RE2 Si Ca2 0.00(3) 2_665 2_665 ?
Si O2 Ca1 128.9(2) . 10_556 ?
Si O2 RE1 128.9(2) . 10_556 ?
Ca1 O2 RE1 0.00(3) 10_556 10_556 ?
Si O2 RE1 128.9(2) . . ?
Ca1 O2 RE1 92.6(3) 10_556 . ?
RE1 O2 RE1 92.6(3) 10_556 . ?
Si O2 Ca2 96.2(4) . 2_665 ?
Ca1 O2 Ca2 102.6(3) 10_556 2_665 ?
RE1 O2 Ca2 102.6(3) 10_556 2_665 ?
RE1 O2 Ca2 102.6(3) . 2_665 ?
Si O2 RE2 96.2(4) . 2_665 ?
Ca1 O2 RE2 102.6(3) 10_556 2_665 ?
RE1 O2 RE2 102.6(3) 10_556 2_665 ?
RE1 O2 RE2 102.6(3) . 2_665 ?
Ca2 O2 RE2 0.00(5) 2_665 2_665 ?
Si O3 Ca2 121.6(4) . 3_565 ?
Si O3 RE2 121.6(4) . 3_565 ?
Ca2 O3 RE2 0.00(4) 3_565 3_565 ?
Si O3 RE1 104.2(3) . 7_665 ?
Ca2 O3 RE1 115.7(2) 3_565 7_665 ?
RE2 O3 RE1 115.7(2) 3_565 7_665 ?
Si O3 Ca1 104.2(3) . 7_665 ?
Ca2 O3 Ca1 115.7(2) 3_565 7_665 ?
RE2 O3 Ca1 115.7(2) 3_565 7_665 ?
RE1 O3 Ca1 0.00(3) 7_665 7_665 ?
Si O3 Ca1 104.2(3) . 4_665 ?
Ca2 O3 Ca1 115.7(2) 3_565 4_665 ?
RE2 O3 Ca1 115.7(2) 3_565 4_665 ?
RE1 O3 Ca1 90.5(3) 7_665 4_665 ?
Ca1 O3 Ca1 90.5(3) 7_665 4_665 ?
Si O3 RE1 104.2(3) . 4_665 ?
Ca2 O3 RE1 115.7(2) 3_565 4_665 ?
RE2 O3 RE1 115.7(2) 3_565 4_665 ?
RE1 O3 RE1 90.5(3) 7_665 4_665 ?
Ca1 O3 RE1 90.5(3) 7_665 4_665 ?
Ca1 O3 RE1 0.00(3) 4_665 4_665 ?
Si O4 Ca2 140.1(3) . 9_655 ?
Si O4 RE2 140.1(3) . 9_655 ?
Ca2 O4 RE2 0.00(4) 9_655 9_655 ?
Si O4 Ca2 96.4(3) . 1_545 ?
Ca2 O4 Ca2 117.5(3) 9_655 1_545 ?
RE2 O4 Ca2 117.5(3) 9_655 1_545 ?
Si O4 RE2 96.4(3) . 1_545 ?
Ca2 O4 RE2 117.5(3) 9_655 1_545 ?
RE2 O4 RE2 117.5(3) 9_655 1_545 ?
Ca2 O4 RE2 0.00(2) 1_545 1_545 ?
Si O4 RE1 90.5(3) . 7_665 ?
Ca2 O4 RE1 102.4(3) 9_655 7_665 ?
RE2 O4 RE1 102.4(3) 9_655 7_665 ?
Ca2 O4 RE1 100.6(2) 1_545 7_665 ?
RE2 O4 RE1 100.6(2) 1_545 7_665 ?
Si O4 Ca1 90.5(3) . 7_665 ?
Ca2 O4 Ca1 102.4(3) 9_655 7_665 ?
RE2 O4 Ca1 102.4(3) 9_655 7_665 ?
Ca2 O4 Ca1 100.6(2) 1_545 7_665 ?
RE2 O4 Ca1 100.6(2) 1_545 7_665 ?
RE1 O4 Ca1 0.00(4) 7_665 7_665 ?
Cl1 O1 Cl1 180.000(13) . 10_556 ?
Cl1 O1 Ca2 90.000(8) . 3_455 ?
Cl1 O1 Ca2 90.000(8) 10_556 3_455 ?
Cl1 O1 RE2 90.000(8) . 3_455 ?
Cl1 O1 RE2 90.000(8) 10_556 3_455 ?
Ca2 O1 RE2 0.00(7) 3_455 3_455 ?
Cl1 O1 RE2 90.000(3) . 2_665 ?
Cl1 O1 RE2 90.000(5) 10_556 2_665 ?
Ca2 O1 RE2 120.0 3_455 2_665 ?
RE2 O1 RE2 120.0 3_455 2_665 ?
Cl1 O1 Ca2 90.000(3) . 2_665 ?
Cl1 O1 Ca2 90.000(5) 10_556 2_665 ?
Ca2 O1 Ca2 120.0 3_455 2_665 ?
RE2 O1 Ca2 120.0 3_455 2_665 ?
RE2 O1 Ca2 0.00(4) 2_665 2_665 ?
Cl1 O1 RE2 90.000(3) . 1_545 ?
Cl1 O1 RE2 90.000(5) 10_556 1_545 ?
Ca2 O1 RE2 120.0 3_455 1_545 ?
RE2 O1 RE2 120.0 3_455 1_545 ?
RE2 O1 RE2 120.0 2_665 1_545 ?
Ca2 O1 RE2 120.0 2_665 1_545 ?
Cl1 O1 Ca2 90.000(3) . 1_545 ?
Cl1 O1 Ca2 90.000(5) 10_556 1_545 ?
Ca2 O1 Ca2 120.0 3_455 1_545 ?
RE2 O1 Ca2 120.0 3_455 1_545 ?
RE2 O1 Ca2 120.0 2_665 1_545 ?
Ca2 O1 Ca2 120.0 2_665 1_545 ?
RE2 O1 Ca2 0.00(4) 1_545 1_545 ?
O1 Cl1 Cl1 180.0 . 7 ?
O1 Cl1 Cl1 0.000(2) . 10_556 ?
Cl1 Cl1 Cl1 180.0 7 10_556 ?
O1 Cl1 Ca2 64.9(18) . 2_665 ?
Cl1 Cl1 Ca2 115.1(18) 7 2_665 ?
Cl1 Cl1 Ca2 64.9(18) 10_556 2_665 ?
O1 Cl1 RE2 64.9(18) . 2_665 ?
Cl1 Cl1 RE2 115.1(18) 7 2_665 ?
Cl1 Cl1 RE2 64.9(18) 10_556 2_665 ?
Ca2 Cl1 RE2 0.00(3) 2_665 2_665 ?
O1 Cl1 RE2 64.9(18) . 1_545 ?
Cl1 Cl1 RE2 115.1(18) 7 1_545 ?
Cl1 Cl1 RE2 64.9(18) 10_556 1_545 ?
Ca2 Cl1 RE2 103(2) 2_665 1_545 ?
RE2 Cl1 RE2 103(2) 2_665 1_545 ?
O1 Cl1 Ca2 64.9(18) . 1_545 ?
Cl1 Cl1 Ca2 115.1(18) 7 1_545 ?
Cl1 Cl1 Ca2 64.9(18) 10_556 1_545 ?
Ca2 Cl1 Ca2 103(2) 2_665 1_545 ?
RE2 Cl1 Ca2 103(2) 2_665 1_545 ?
RE2 Cl1 Ca2 0.00(3) 1_545 1_545 ?
O1 Cl1 RE2 64.9(18) . 3_455 ?
Cl1 Cl1 RE2 115.1(18) 7 3_455 ?
Cl1 Cl1 RE2 64.9(18) 10_556 3_455 ?
Ca2 Cl1 RE2 103(2) 2_665 3_455 ?
RE2 Cl1 RE2 103(2) 2_665 3_455 ?
RE2 Cl1 RE2 103(2) 1_545 3_455 ?
Ca2 Cl1 RE2 103(2) 1_545 3_455 ?
O1 Cl1 Ca2 64.9(18) . 3_455 ?
Cl1 Cl1 Ca2 115.1(18) 7 3_455 ?
Cl1 Cl1 Ca2 64.9(18) 10_556 3_455 ?
Ca2 Cl1 Ca2 103(2) 2_665 3_455 ?
RE2 Cl1 Ca2 103(2) 2_665 3_455 ?
RE2 Cl1 Ca2 103(2) 1_545 3_455 ?
Ca2 Cl1 Ca2 103(2) 1_545 3_455 ?
RE2 Cl1 Ca2 0.00(6) 3_455 3_455 ?
O1 Cl1 Ca2 135.6(11) . 8_445 ?
Cl1 Cl1 Ca2 44.4(11) 7 8_445 ?
Cl1 Cl1 Ca2 135.6(11) 10_556 8_445 ?
Ca2 Cl1 Ca2 159(3) 2_665 8_445 ?
RE2 Cl1 Ca2 159(3) 2_665 8_445 ?
RE2 Cl1 Ca2 89.2(8) 1_545 8_445 ?
Ca2 Cl1 Ca2 89.2(8) 1_545 8_445 ?
RE2 Cl1 Ca2 89.2(8) 3_455 8_445 ?
Ca2 Cl1 Ca2 89.2(8) 3_455 8_445 ?
O1 Cl1 RE2 135.6(11) . 8_445 ?
Cl1 Cl1 RE2 44.4(11) 7 8_445 ?
Cl1 Cl1 RE2 135.6(11) 10_556 8_445 ?
Ca2 Cl1 RE2 159(3) 2_665 8_445 ?
RE2 Cl1 RE2 159(3) 2_665 8_445 ?
RE2 Cl1 RE2 89.2(8) 1_545 8_445 ?
Ca2 Cl1 RE2 89.2(8) 1_545 8_445 ?
RE2 Cl1 RE2 89.2(8) 3_455 8_445 ?
Ca2 Cl1 RE2 89.2(8) 3_455 8_445 ?
Ca2 Cl1 RE2 0.00(3) 8_445 8_445 ?
O1 Cl1 RE2 135.6(11) . 7_565 ?
Cl1 Cl1 RE2 44.4(11) 7 7_565 ?
Cl1 Cl1 RE2 135.6(11) 10_556 7_565 ?
Ca2 Cl1 RE2 89.2(8) 2_665 7_565 ?
RE2 Cl1 RE2 89.2(8) 2_665 7_565 ?
RE2 Cl1 RE2 159(3) 1_545 7_565 ?
Ca2 Cl1 RE2 159(3) 1_545 7_565 ?
RE2 Cl1 RE2 89.2(8) 3_455 7_565 ?
Ca2 Cl1 RE2 89.2(8) 3_455 7_565 ?
Ca2 Cl1 RE2 74.6(17) 8_445 7_565 ?
RE2 Cl1 RE2 74.6(17) 8_445 7_565 ?
 
_refine_diff_density_max    3.033
_refine_diff_density_min   -3.287
_refine_diff_density_rms    0.312

_shelxl_version_number 2013-4



