 
data_lgjc038_0m_a
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         Oxy-dravite
_chemical_name_common             Oxy-dravite
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Al7.07 H2.95 B3 Ca0.08 F0.15 Fe0.15 K0.01 Mg1.89 Na0.88 O31 Si5.84 Ti0.04 Zn0.01' 
_chemical_formula_weight          969.74

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al'  'Al'   0.0645   0.0514
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B'  'B'   0.0013   0.0007
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg'  'Mg'   0.0486   0.0363
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Na'  'Na'   0.0362   0.0249
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0080   0.0060
 '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'
 'Ca'  'Ca'   0.2262   0.3064
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'K'  'K'   0.2009   0.2494
 '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'
 'Ti'  'Ti'   0.2776   0.4457
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Zn'  'Zn'   0.2839   1.4301
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0171   0.0103
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       trigonal
_space_group_IT_number            160
_space_group_name_H-M_alt         'R 3 m :H'
_space_group_name_Hall            'R 3 -2"'
 
_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'
 '-y, -x, z'
 '-x+y, y, z'
 'x, x-y, z'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 '-y+2/3, -x+1/3, z+1/3'
 '-x+y+2/3, y+1/3, z+1/3'
 'x+2/3, x-y+1/3, z+1/3'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 '-y+1/3, -x+2/3, z+2/3'
 '-x+y+1/3, y+2/3, z+2/3'
 'x+1/3, x-y+2/3, z+2/3'
 
_cell_length_a                    15.9121(2)
_cell_length_b                    15.9121(2)
_cell_length_c                    7.17880(10)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      1574.12(5)
_cell_formula_units_Z             3
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     9982
_cell_measurement_theta_min       2.56
_cell_measurement_theta_max       35.04
 
_exptl_crystal_description        'prismatic fragment'
_exptl_crystal_colour             'dark brown'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_density_diffrn     3.069          
_exptl_crystal_F_000              1627
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.150
_exptl_crystal_size_mid           0.100
_exptl_crystal_size_min           0.090
_exptl_absorpt_coefficient_mu     1.417
_shelx_estimated_absorpt_T_min    0.816
_shelx_estimated_absorpt_T_max    0.883
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.7086
_exptl_absorpt_correction_T_max   0.7469
_exptl_absorpt_process_details    'SADABS 2012/1'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_probe		 'x-ray'
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_monochromator   'graphite'
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             19234
_diffrn_reflns_av_unetI/netI      0.0143
_diffrn_reflns_av_R_equivalents   0.0312
_diffrn_reflns_limit_h_min        -25
_diffrn_reflns_limit_h_max        25
_diffrn_reflns_limit_k_min        -25
_diffrn_reflns_limit_k_max        25
_diffrn_reflns_limit_l_min        -10
_diffrn_reflns_limit_l_max        11
_diffrn_reflns_theta_min          2.560
_diffrn_reflns_theta_max          35.042
_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   0.973
_diffrn_reflns_point_group_measured_fraction_full  0.994
_reflns_number_total              1650
_reflns_number_gt                 1613
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.932
_reflns_Friedel_fraction_max      0.945
_reflns_Friedel_fraction_full     0.989
 
_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        'Bruker APEX2'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material   'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0203P)²+0.4277P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refxyz
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Flack x determined using 755 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.06(3)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          1650
_refine_ls_number_parameters      94
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0154
_refine_ls_R_factor_gt            0.0147
_refine_ls_wR_factor_ref          0.0350
_refine_ls_wR_factor_gt           0.0348
_refine_ls_goodness_of_fit_ref    1.067
_refine_ls_restrained_S_all       1.066
_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_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
Si Si 0.47694(2) 0.33524(2) 0.69959(5) 0.00440(8) Uani 1 1 d . . . . .
AlZ Al 0.40543(3) 0.36955(3) 0.30952(6) 0.0046(2) Uani 0.89(5) 1 d . . P . .
MgZ Mg 0.40543(3) 0.36955(3) 0.30952(6) 0.0046(2) Uani 0.11(5) 1 d . . P . .
MgY Mg 0.60522(2) 0.39478(2) 0.33532(9) 0.00661(18) Uani 0.915(4) 2 d S T P . .
Fe Fe 0.60522(2) 0.39478(2) 0.33532(9) 0.00661(18) Uani 0.085(4) 2 d S T P . .
Na Na 0.3333 0.6667 0.2609(2) 0.0214(5) Uani 1.058(8) 6 d S T P . .
O1 O2 0.6667 0.3333 0.4691(4) 0.0109(7) Uani 0.93(6) 6 d S T P . .
F F 0.6667 0.3333 0.4691(4) 0.0109(7) Uani 0.07(6) 6 d S T P . .
O2 O2 0.39387(5) 0.60613(5) 0.5192(2) 0.0091(3) Uani 1 2 d S T P . .
O3 O2 0.53607(6) 0.46393(6) 0.2094(2) 0.0126(3) Uani 1 2 d DS T P . .
H3 H 0.5443(11) 0.4557(11) 0.085(3) 0.015 Uiso 1 2 d DS U P . .
O4 O2 0.47966(11) 0.23983(6) 0.7721(2) 0.0096(2) Uani 1 2 d S T P . .
O5 O2 0.57457(5) 0.42543(5) 0.7933(2) 0.0091(2) Uani 1 2 d S T P . .
O6 O2 0.48266(7) 0.34361(7) 0.47591(15) 0.00712(17) Uani 1 1 d . . . . .
O7 O2 0.38148(6) 0.33371(7) 0.77719(14) 0.00703(17) Uani 1 1 d . . . . .
O8 O2 0.39408(7) 0.45742(7) 0.47191(14) 0.00796(17) Uani 1 1 d . . . . .
B B 0.44300(7) 0.55700(7) 0.4864(3) 0.0057(3) Uani 1 2 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
Si O7 1.6066(9) . ?
Si O6 1.6101(11) . ?
Si O4 1.6259(6) . ?
Si O5 1.6419(7) . ?
Si MgY 3.1573(7) . ?
Si MgZ 3.1817(5) 15 ?
Si MgZ 3.1926(5) 8 ?
Si Na 3.4477(9) 13_545 ?
AlZ O8 1.8971(10) . ?
AlZ O6 1.9012(11) . ?
AlZ O7 1.9017(10) 8_554 ?
AlZ O8 1.9212(11) 15_554 ?
AlZ O7 1.9518(10) 15_554 ?
AlZ O3 1.9929(8) . ?
AlZ AlZ 2.9474(4) 15_554 ?
AlZ MgZ 2.9474(4) 15_554 ?
AlZ AlZ 2.9474(4) 8 ?
AlZ MgZ 2.9474(4) 8 ?
AlZ MgY 3.0043(6) . ?
MgY O1 1.9469(14) . ?
MgY O6 1.9741(11) 4_665 ?
MgY O6 1.9741(11) . ?
MgY O2 1.9944(10) 15_554 ?
MgY O2 1.9944(10) 14_654 ?
MgY O3 2.1093(18) . ?
MgY Fe 2.9332(10) 3_665 ?
MgY MgY 2.9332(10) 3_665 ?
MgY Fe 2.9332(10) 2_655 ?
MgY MgY 2.9332(10) 2_655 ?
Na O2 2.4941(19) 2_665 ?
Na O2 2.4941(19) 3_565 ?
Na O2 2.4941(19) . ?
Na O5 2.7152(16) 8_554 ?
Na O5 2.7152(16) 9_564 ?
Na O5 2.7153(16) 7_454 ?
Na O4 2.8082(17) 8_554 ?
Na O4 2.8084(17) 7_454 ?
Na O4 2.8084(17) 9_564 ?
Na Fe 3.3815(17) 9_565 ?
Na MgY 3.3815(17) 9_565 ?
Na MgY 3.3815(17) 8 ?
O1 Fe 1.9469(14) 2_655 ?
O1 MgY 1.9469(14) 2_655 ?
O1 Fe 1.9469(14) 3_665 ?
O1 MgY 1.9469(14) 3_665 ?
O2 B 1.374(2) . ?
O2 Fe 1.9945(10) 9_565 ?
O2 MgY 1.9945(10) 9_565 ?
O2 Fe 1.9945(10) 8 ?
O2 MgY 1.9945(10) 8 ?
O3 MgZ 1.9930(8) 4_665 ?
O3 AlZ 1.9930(8) 4_665 ?
O3 H3 0.92(2) . ?
O4 Si 1.6260(6) 6 ?
O4 Na 2.8084(17) 13_545 ?
O5 Si 1.6419(7) 4_665 ?
O5 Na 2.7154(16) 13_545 ?
O7 MgZ 1.9017(10) 15 ?
O7 AlZ 1.9017(10) 15 ?
O7 AlZ 1.9519(10) 8 ?
O7 MgZ 1.9519(10) 8 ?
O8 B 1.3763(14) . ?
O8 MgZ 1.9212(11) 8 ?
O8 AlZ 1.9212(11) 8 ?
B O8 1.3763(14) 4_665 ?
 
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
O7 Si O6 111.16(5) . . ?
O7 Si O4 109.94(7) . . ?
O6 Si O4 111.71(6) . . ?
O7 Si O5 110.20(7) . . ?
O6 Si O5 110.28(6) . . ?
O4 Si O5 103.28(7) . . ?
O7 Si MgY 139.13(4) . . ?
O6 Si MgY 31.55(4) . . ?
O4 Si MgY 103.33(5) . . ?
O5 Si MgY 83.67(5) . . ?
O7 Si MgZ 27.26(4) . 15 ?
O6 Si MgZ 131.01(4) . 15 ?
O4 Si MgZ 83.83(5) . 15 ?
O5 Si MgZ 110.47(5) . 15 ?
MgY Si MgZ 162.548(18) . 15 ?
O7 Si MgZ 29.09(4) . 8 ?
O6 Si MgZ 82.94(4) . 8 ?
O4 Si MgZ 130.05(6) . 8 ?
O5 Si MgZ 116.14(5) . 8 ?
MgY Si MgZ 110.074(17) . 8 ?
MgZ Si MgZ 55.083(7) 15 8 ?
O7 Si Na 131.35(5) . 13_545 ?
O6 Si Na 117.43(4) . 13_545 ?
O4 Si Na 53.66(6) . 13_545 ?
O5 Si Na 50.45(5) . 13_545 ?
MgY Si Na 87.61(3) . 13_545 ?
MgZ Si Na 109.17(3) 15 13_545 ?
MgZ Si Na 157.66(3) 8 13_545 ?
O8 AlZ O6 94.82(5) . . ?
O8 AlZ O7 96.00(4) . 8_554 ?
O6 AlZ O7 169.11(5) . 8_554 ?
O8 AlZ O8 171.49(4) . 15_554 ?
O6 AlZ O8 91.27(4) . 15_554 ?
O7 AlZ O8 78.10(4) 8_554 15_554 ?
O8 AlZ O7 77.46(4) . 15_554 ?
O6 AlZ O7 93.19(5) . 15_554 ?
O7 AlZ O7 90.366(19) 8_554 15_554 ?
O8 AlZ O7 96.30(4) 15_554 15_554 ?
O8 AlZ O3 96.55(6) . . ?
O6 AlZ O3 81.16(6) . . ?
O7 AlZ O3 96.35(6) 8_554 . ?
O8 AlZ O3 90.24(5) 15_554 . ?
O7 AlZ O3 171.47(5) 15_554 . ?
O8 AlZ AlZ 133.43(4) . 15_554 ?
O6 AlZ AlZ 129.36(4) . 15_554 ?
O7 AlZ AlZ 40.74(3) 8_554 15_554 ?
O8 AlZ AlZ 39.17(3) 15_554 15_554 ?
O7 AlZ AlZ 85.15(3) 15_554 15_554 ?
O3 AlZ AlZ 103.37(4) . 15_554 ?
O8 AlZ MgZ 133.43(4) . 15_554 ?
O6 AlZ MgZ 129.36(4) . 15_554 ?
O7 AlZ MgZ 40.74(3) 8_554 15_554 ?
O8 AlZ MgZ 39.17(3) 15_554 15_554 ?
O7 AlZ MgZ 85.15(3) 15_554 15_554 ?
O3 AlZ MgZ 103.37(4) . 15_554 ?
AlZ AlZ MgZ 0.00(3) 15_554 15_554 ?
O8 AlZ AlZ 39.77(3) . 8 ?
O6 AlZ AlZ 86.01(3) . 8 ?
O7 AlZ AlZ 103.16(4) 8_554 8 ?
O8 AlZ AlZ 135.20(4) 15_554 8 ?
O7 AlZ AlZ 39.49(3) 15_554 8 ?
O3 AlZ AlZ 133.07(5) . 8 ?
AlZ AlZ AlZ 119.258(17) 15_554 8 ?
MgZ AlZ AlZ 119.3 15_554 8 ?
O8 AlZ MgZ 39.77(3) . 8 ?
O6 AlZ MgZ 86.01(3) . 8 ?
O7 AlZ MgZ 103.16(4) 8_554 8 ?
O8 AlZ MgZ 135.20(4) 15_554 8 ?
O7 AlZ MgZ 39.49(3) 15_554 8 ?
O3 AlZ MgZ 133.07(5) . 8 ?
AlZ AlZ MgZ 119.258(17) 15_554 8 ?
MgZ AlZ MgZ 119.258(17) 15_554 8 ?
AlZ AlZ MgZ 0.000(16) 8 8 ?
O8 AlZ MgY 110.36(3) . . ?
O6 AlZ MgY 40.06(3) . . ?
O7 AlZ MgY 133.29(4) 8_554 . ?
O8 AlZ MgY 78.09(3) 15_554 . ?
O7 AlZ MgY 131.78(4) 15_554 . ?
O3 AlZ MgY 44.45(5) . . ?
AlZ AlZ MgY 113.370(19) 15_554 . ?
MgZ AlZ MgY 113.370(19) 15_554 . ?
AlZ AlZ MgY 121.933(18) 8 . ?
MgZ AlZ MgY 121.933(18) 8 . ?
O1 MgY O6 100.45(6) . 4_665 ?
O1 MgY O6 100.44(6) . . ?
O6 MgY O6 88.88(6) 4_665 . ?
O1 MgY O2 83.72(6) . 15_554 ?
O6 MgY O2 175.61(5) 4_665 15_554 ?
O6 MgY O2 89.00(5) . 15_554 ?
O1 MgY O2 83.72(6) . 14_654 ?
O6 MgY O2 89.00(5) 4_665 14_654 ?
O6 MgY O2 175.61(5) . 14_654 ?
O2 MgY O2 92.85(8) 15_554 14_654 ?
O1 MgY O3 175.82(8) . . ?
O6 MgY O3 76.64(5) 4_665 . ?
O6 MgY O3 76.64(5) . . ?
O2 MgY O3 99.13(5) 15_554 . ?
O2 MgY O3 99.13(5) 14_654 . ?
O1 MgY Fe 41.12(4) . 3_665 ?
O6 MgY Fe 94.68(3) 4_665 3_665 ?
O6 MgY Fe 141.41(3) . 3_665 ?
O2 MgY Fe 89.38(4) 15_554 3_665 ?
O2 MgY Fe 42.66(3) 14_654 3_665 ?
O3 MgY Fe 141.49(3) . 3_665 ?
O1 MgY MgY 41.12(4) . 3_665 ?
O6 MgY MgY 94.68(3) 4_665 3_665 ?
O6 MgY MgY 141.41(3) . 3_665 ?
O2 MgY MgY 89.38(4) 15_554 3_665 ?
O2 MgY MgY 42.66(3) 14_654 3_665 ?
O3 MgY MgY 141.49(3) . 3_665 ?
Fe MgY MgY 0.0 3_665 3_665 ?
O1 MgY Fe 41.12(4) . 2_655 ?
O6 MgY Fe 141.42(3) 4_665 2_655 ?
O6 MgY Fe 94.68(3) . 2_655 ?
O2 MgY Fe 42.66(3) 15_554 2_655 ?
O2 MgY Fe 89.38(4) 14_654 2_655 ?
O3 MgY Fe 141.49(3) . 2_655 ?
Fe MgY Fe 60.0 3_665 2_655 ?
MgY MgY Fe 60.0 3_665 2_655 ?
O1 MgY MgY 41.12(4) . 2_655 ?
O6 MgY MgY 141.42(3) 4_665 2_655 ?
O6 MgY MgY 94.68(3) . 2_655 ?
O2 MgY MgY 42.66(3) 15_554 2_655 ?
O2 MgY MgY 89.38(4) 14_654 2_655 ?
O3 MgY MgY 141.49(3) . 2_655 ?
Fe MgY MgY 60.0 3_665 2_655 ?
MgY MgY MgY 60.0 3_665 2_655 ?
Fe MgY MgY 0.0 2_655 2_655 ?
O2 Na O2 70.81(7) 2_665 3_565 ?
O2 Na O2 70.81(7) 2_665 . ?
O2 Na O2 70.81(7) 3_565 . ?
O2 Na O5 152.79(8) 2_665 8_554 ?
O2 Na O5 87.21(4) 3_565 8_554 ?
O2 Na O5 87.21(4) . 8_554 ?
O2 Na O5 87.21(4) 2_665 9_564 ?
O2 Na O5 152.79(8) 3_565 9_564 ?
O2 Na O5 87.21(4) . 9_564 ?
O5 Na O5 108.11(5) 8_554 9_564 ?
O2 Na O5 87.21(3) 2_665 7_454 ?
O2 Na O5 87.21(4) 3_565 7_454 ?
O2 Na O5 152.79(8) . 7_454 ?
O5 Na O5 108.11(5) 8_554 7_454 ?
O5 Na O5 108.11(5) 9_564 7_454 ?
O2 Na O4 127.04(3) 2_665 8_554 ?
O2 Na O4 127.04(3) 3_565 8_554 ?
O2 Na O4 71.43(5) . 8_554 ?
O5 Na O4 55.248(17) 8_554 8_554 ?
O5 Na O4 55.248(17) 9_564 8_554 ?
O5 Na O4 135.78(8) 7_454 8_554 ?
O2 Na O4 127.03(3) 2_665 7_454 ?
O2 Na O4 71.43(5) 3_565 7_454 ?
O2 Na O4 127.04(3) . 7_454 ?
O5 Na O4 55.248(18) 8_554 7_454 ?
O5 Na O4 135.78(8) 9_564 7_454 ?
O5 Na O4 55.245(18) 7_454 7_454 ?
O4 Na O4 105.26(5) 8_554 7_454 ?
O2 Na O4 71.43(5) 2_665 9_564 ?
O2 Na O4 127.03(3) 3_565 9_564 ?
O2 Na O4 127.04(3) . 9_564 ?
O5 Na O4 135.78(8) 8_554 9_564 ?
O5 Na O4 55.248(17) 9_564 9_564 ?
O5 Na O4 55.245(18) 7_454 9_564 ?
O4 Na O4 105.26(5) 8_554 9_564 ?
O4 Na O4 105.25(5) 7_454 9_564 ?
O2 Na Fe 35.82(3) 2_665 9_565 ?
O2 Na Fe 72.04(6) 3_565 9_565 ?
O2 Na Fe 35.82(3) . 9_565 ?
O5 Na Fe 122.79(4) 8_554 9_565 ?
O5 Na Fe 80.75(4) 9_564 9_565 ?
O5 Na Fe 122.78(4) 7_454 9_565 ?
O4 Na Fe 96.56(4) 8_554 9_565 ?
O4 Na Fe 143.47(6) 7_454 9_565 ?
O4 Na Fe 96.56(4) 9_564 9_565 ?
O2 Na MgY 35.82(3) 2_665 9_565 ?
O2 Na MgY 72.04(6) 3_565 9_565 ?
O2 Na MgY 35.82(3) . 9_565 ?
O5 Na MgY 122.79(4) 8_554 9_565 ?
O5 Na MgY 80.75(4) 9_564 9_565 ?
O5 Na MgY 122.78(4) 7_454 9_565 ?
O4 Na MgY 96.56(4) 8_554 9_565 ?
O4 Na MgY 143.47(6) 7_454 9_565 ?
O4 Na MgY 96.56(4) 9_564 9_565 ?
Fe Na MgY 0.0 9_565 9_565 ?
O2 Na MgY 72.04(6) 2_665 8 ?
O2 Na MgY 35.82(3) 3_565 8 ?
O2 Na MgY 35.82(3) . 8 ?
O5 Na MgY 80.75(4) 8_554 8 ?
O5 Na MgY 122.79(4) 9_564 8 ?
O5 Na MgY 122.78(4) 7_454 8 ?
O4 Na MgY 96.56(4) 8_554 8 ?
O4 Na MgY 96.56(4) 7_454 8 ?
O4 Na MgY 143.47(6) 9_564 8 ?
Fe Na MgY 51.4 9_565 8 ?
MgY Na MgY 51.41(3) 9_565 8 ?
Fe O1 MgY 0.0 2_655 2_655 ?
Fe O1 Fe 97.75(9) 2_655 3_665 ?
MgY O1 Fe 97.75(9) 2_655 3_665 ?
Fe O1 MgY 97.8 2_655 3_665 ?
MgY O1 MgY 97.75(9) 2_655 3_665 ?
Fe O1 MgY 0.0 3_665 3_665 ?
Fe O1 MgY 97.8 2_655 . ?
MgY O1 MgY 97.76(9) 2_655 . ?
Fe O1 MgY 97.8 3_665 . ?
MgY O1 MgY 97.76(9) 3_665 . ?
B O2 Fe 119.87(7) . 9_565 ?
B O2 MgY 119.87(7) . 9_565 ?
Fe O2 MgY 0.0 9_565 9_565 ?
B O2 Fe 119.87(7) . 8 ?
Fe O2 Fe 94.67(7) 9_565 8 ?
MgY O2 Fe 94.67(7) 9_565 8 ?
B O2 MgY 119.87(7) . 8 ?
Fe O2 MgY 94.7 9_565 8 ?
MgY O2 MgY 94.67(7) 9_565 8 ?
Fe O2 MgY 0.0 8 8 ?
B O2 Na 122.14(12) . . ?
Fe O2 Na 97.14(5) 9_565 . ?
MgY O2 Na 97.14(5) 9_565 . ?
Fe O2 Na 97.14(5) 8 . ?
MgY O2 Na 97.14(5) 8 . ?
AlZ O3 MgZ 127.9 . 4_665 ?
AlZ O3 AlZ 127.87(8) . 4_665 ?
MgZ O3 AlZ 0.0 4_665 4_665 ?
AlZ O3 MgY 94.13(5) . . ?
MgZ O3 MgY 94.13(5) 4_665 . ?
AlZ O3 MgY 94.13(5) 4_665 . ?
AlZ O3 H3 114.3(3) . . ?
MgZ O3 H3 114.3(3) 4_665 . ?
AlZ O3 H3 114.3(3) 4_665 . ?
MgY O3 H3 101.2(18) . . ?
Si O4 Si 142.53(10) . 6 ?
Si O4 Na 98.54(6) . 13_545 ?
Si O4 Na 98.53(6) 6 13_545 ?
Si O5 Si 131.04(10) 4_665 . ?
Si O5 Na 101.76(6) 4_665 13_545 ?
Si O5 Na 101.76(6) . 13_545 ?
Si O6 AlZ 128.95(6) . . ?
Si O6 MgY 123.18(6) . . ?
AlZ O6 MgY 101.64(5) . . ?
Si O7 MgZ 129.97(6) . 15 ?
Si O7 AlZ 129.97(6) . 15 ?
MgZ O7 AlZ 0.0 15 15 ?
Si O7 AlZ 127.31(6) . 8 ?
MgZ O7 AlZ 99.8 15 8 ?
AlZ O7 AlZ 99.78(4) 15 8 ?
Si O7 MgZ 127.31(6) . 8 ?
MgZ O7 MgZ 99.78(4) 15 8 ?
AlZ O7 MgZ 99.78(4) 15 8 ?
AlZ O7 MgZ 0.000(15) 8 8 ?
B O8 AlZ 133.45(10) . . ?
B O8 MgZ 125.31(10) . 8 ?
AlZ O8 MgZ 101.1 . 8 ?
B O8 AlZ 125.31(10) . 8 ?
AlZ O8 AlZ 101.05(5) . 8 ?
MgZ O8 AlZ 0.0 8 8 ?
O2 B O8 120.85(8) . 4_665 ?
O2 B O8 120.85(8) . . ?
O8 B O8 118.28(16) 4_665 . ?
 
_refine_diff_density_max    0.266
_refine_diff_density_min   -0.338
_refine_diff_density_rms    0.059



