#------------------------------------------------------------------------------
#$Date: 2023-06-08 11:41:52 +0300 (Thu, 08 Jun 2023) $
#$Revision: 284411 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/73/8107319.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8107319
loop_
_publ_author_name
'Nytka, Vitalii'
'Kordan, Vasyl'
'Pavlyuk, Volodymyr'
_publ_section_title
;
 La3.65Mg30Sb1.07 as a disordered derivative of Th2Ni17-type structure
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1147
_journal_page_last               1149
_journal_paper_doi               10.1515/ncrs-2022-0411
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         '0.001(Sb4), 0.122(La), 0.03(Sb), Mg'
_chemical_formula_sum            'La0.12 Mg Sb0.04'
_chemical_formula_weight         45.56
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            30
_cell_length_a                   10.3895(2)
_cell_length_b                   10.3895(2)
_cell_length_c                   10.2547(3)
_cell_measurement_reflns_used    339
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.357
_cell_measurement_theta_min      2.264
_cell_volume                     958.61(4)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5875
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.357
_diffrn_reflns_theta_min         2.264
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.215
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    2.367
_exptl_crystal_description       plate
_exptl_crystal_F_000             622.6
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0188P)²+1.5030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0484
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                339
_reflns_number_total             407
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0411_suppl.cif
_cod_data_source_block           La2Mg17-xSbx
_cod_original_cell_volume        958.61(5)
_cod_database_code               8107319
_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.
;
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
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'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -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'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
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
La1 La 0.3333 0.6667 0.7500 0.0154(2) Uani 1 12 d S T P . .
La2 La 0.0000 0.0000 0.7500 0.0186(2) Uani 0.825(3) 12 d S T . . .
Mg1 Mg 0.32751(13) 0.96714(16) 0.2500 0.0249(3) Uani 1 2 d S T P . .
Mg2 Mg 0.16403(7) 0.32807(14) 0.52028(12) 0.0223(3) Uani 1 2 d S T P . .
Mg3 Mg 0.5000 1.0000 0.5000 0.0197(4) Uani 1 4 d S T P . .
Sb1 Sb 0.6667 0.3333 0.6018(2) 0.025 Uiso 0.2111(15) 6 d S U . . .
Sb2 Sb 0.0000 0.0000 0.8984(12) 0.027 Uiso 0.0395(12) 6 d S U . . .
Sb3 Sb 0.6667 0.3333 0.7500 0.027 Uiso 0.034(2) 12 d S U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -0.2871 2.4523 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Sb1 La1 Sb1 180.0 4_665 13_666
Sb1 La1 Mg1 90.0 4_665 14_456
Sb1 La1 Mg1 90.0 13_666 14_456
Sb1 La1 Mg1 90.0 4_665 8_676
Sb1 La1 Mg1 90.0 13_666 8_676
Mg1 La1 Mg1 67.60(5) 14_456 8_676
Sb1 La1 Mg1 90.0 4_665 13_676
Sb1 La1 Mg1 90.0 13_666 13_676
Mg1 La1 Mg1 120.0 14_456 13_676
Mg1 La1 Mg1 52.40(5) 8_676 13_676
Sb1 La1 Mg1 90.0 4_665 7_456
Sb1 La1 Mg1 90.0 13_666 7_456
Mg1 La1 Mg1 52.40(5) 14_456 7_456
Mg1 La1 Mg1 120.0 8_676 7_456
Mg1 La1 Mg1 172.40(5) 13_676 7_456
Sb1 La1 Mg1 90.0 4_665 15_656
Sb1 La1 Mg1 90.0 13_666 15_656
Mg1 La1 Mg1 120.0 14_456 15_656
Mg1 La1 Mg1 172.40(5) 8_676 15_656
Mg1 La1 Mg1 120.0 13_676 15_656
Mg1 La1 Mg1 67.60(5) 7_456 15_656
Sb1 La1 Mg1 90.0 4_665 9_656
Sb1 La1 Mg1 90.0 13_666 9_656
Mg1 La1 Mg1 172.40(5) 14_456 9_656
Mg1 La1 Mg1 120.0 8_676 9_656
Mg1 La1 Mg1 67.60(5) 13_676 9_656
Mg1 La1 Mg1 120.0 7_456 9_656
Mg1 La1 Mg1 52.40(5) 15_656 9_656
Sb1 La1 Mg2 127.713(19) 4_665 .
Sb1 La1 Mg2 52.287(19) 13_666 .
Mg1 La1 Mg2 86.995(18) 14_456 .
Mg1 La1 Mg2 135.219(19) 8_676 .
Mg1 La1 Mg2 135.219(19) 13_676 .
Mg1 La1 Mg2 48.899(18) 7_456 .
Mg1 La1 Mg2 48.899(18) 15_656 .
Mg1 La1 Mg2 86.995(18) 9_656 .
Sb1 La1 Mg2 52.288(19) 4_665 18_567
Sb1 La1 Mg2 127.714(19) 13_666 18_567
Mg1 La1 Mg2 48.899(18) 14_456 18_567
Mg1 La1 Mg2 48.899(18) 8_676 18_567
Mg1 La1 Mg2 86.995(18) 13_676 18_567
Mg1 La1 Mg2 86.995(18) 7_456 18_567
Mg1 La1 Mg2 135.219(19) 15_656 18_567
Mg1 La1 Mg2 135.219(19) 9_656 18_567
Mg2 La1 Mg2 133.400(13) . 18_567
Sb1 La1 Mg2 127.714(19) 4_665 3_565
Sb1 La1 Mg2 52.288(19) 13_666 3_565
Mg1 La1 Mg2 48.899(18) 14_456 3_565
Mg1 La1 Mg2 48.899(18) 8_676 3_565
Mg1 La1 Mg2 86.995(18) 13_676 3_565
Mg1 La1 Mg2 86.995(18) 7_456 3_565
Mg1 La1 Mg2 135.219(19) 15_656 3_565
Mg1 La1 Mg2 135.219(19) 9_656 3_565
Mg2 La1 Mg2 86.49(3) . 3_565
Mg2 La1 Mg2 75.43(4) 18_567 3_565
Sb1 La1 Mg2 52.287(19) 4_665 17_667
Sb1 La1 Mg2 127.713(19) 13_666 17_667
Mg1 La1 Mg2 135.219(19) 14_456 17_667
Mg1 La1 Mg2 86.995(18) 8_676 17_667
Mg1 La1 Mg2 48.899(18) 13_676 17_667
Mg1 La1 Mg2 135.219(19) 7_456 17_667
Mg1 La1 Mg2 86.995(18) 15_656 17_667
Mg1 La1 Mg2 48.899(18) 9_656 17_667
Mg2 La1 Mg2 133.400(13) . 17_667
Mg2 La1 Mg2 86.49(3) 18_567 17_667
Mg2 La1 Mg2 133.400(13) 3_565 17_667
Sb2 La2 Sb2 180.0 . 16_557
Sb2 La2 Mg1 90.000(2) . 15_656
Sb2 La2 Mg1 90.000(2) 16_557 15_656
Sb2 La2 Mg1 90.000(2) . 9_546
Sb2 La2 Mg1 90.000(2) 16_557 9_546
Mg1 La2 Mg1 170.54(5) 15_656 9_546
Sb2 La2 Mg1 90.000(1) . 8_666
Sb2 La2 Mg1 90.000(1) 16_557 8_666
Mg1 La2 Mg1 50.54(5) 15_656 8_666
Mg1 La2 Mg1 120.0 9_546 8_666
Sb2 La2 Mg1 90.000(1) . 14_446
Sb2 La2 Mg1 90.000(1) 16_557 14_446
Mg1 La2 Mg1 120.0 15_656 14_446
Mg1 La2 Mg1 50.54(5) 9_546 14_446
Mg1 La2 Mg1 69.46(5) 8_666 14_446
Sb2 La2 Mg1 90.000(1) . 7_456
Sb2 La2 Mg1 90.000(1) 16_557 7_456
Mg1 La2 Mg1 69.46(5) 15_656 7_456
Mg1 La2 Mg1 120.0 9_546 7_456
Mg1 La2 Mg1 120.0 8_666 7_456
Mg1 La2 Mg1 170.54(5) 14_446 7_456
Sb2 La2 Mg1 90.000(1) . 13_566
Sb2 La2 Mg1 90.000(1) 16_557 13_566
Mg1 La2 Mg1 120.0 15_656 13_566
Mg1 La2 Mg1 69.46(5) 9_546 13_566
Mg1 La2 Mg1 170.54(5) 8_666 13_566
Mg1 La2 Mg1 120.0 14_446 13_566
Mg1 La2 Mg1 50.54(5) 7_456 13_566
Sb2 La2 Sb2 180.0 . 4_554
Sb2 La2 Sb2 0.0 16_557 4_554
Mg1 La2 Sb2 90.000(1) 15_656 4_554
Mg1 La2 Sb2 90.000(1) 9_546 4_554
Mg1 La2 Sb2 90.000(1) 8_666 4_554
Mg1 La2 Sb2 90.000(1) 14_446 4_554
Mg1 La2 Sb2 90.000(1) 7_456 4_554
Mg1 La2 Sb2 90.0 13_566 4_554
Sb2 La2 Sb2 0.000(1) . 13_557
Sb2 La2 Sb2 180.0 16_557 13_557
Mg1 La2 Sb2 90.000(1) 15_656 13_557
Mg1 La2 Sb2 90.000(1) 9_546 13_557
Mg1 La2 Sb2 90.000(1) 8_666 13_557
Mg1 La2 Sb2 90.000(1) 14_446 13_557
Mg1 La2 Sb2 90.0 7_456 13_557
Mg1 La2 Sb2 90.000(1) 13_566 13_557
Sb2 La2 Sb2 180.0 4_554 13_557
Sb2 La2 Mg2 128.59(2) . 2
Sb2 La2 Mg2 51.408(19) 16_557 2
Mg1 La2 Mg2 134.976(19) 15_656 2
Mg1 La2 Mg2 50.032(18) 9_546 2
Mg1 La2 Mg2 134.976(19) 8_666 2
Mg1 La2 Mg2 86.305(18) 14_446 2
Mg1 La2 Mg2 86.305(18) 7_456 2
Mg1 La2 Mg2 50.032(18) 13_566 2
Sb2 La2 Mg2 51.408(19) 4_554 2
Sb2 La2 Mg2 128.592(19) 13_557 2
Sb2 La2 Mg2 51.408(19) . 16_557
Sb2 La2 Mg2 128.59(2) 16_557 16_557
Mg1 La2 Mg2 50.032(18) 15_656 16_557
Mg1 La2 Mg2 134.976(19) 9_546 16_557
Mg1 La2 Mg2 86.305(18) 8_666 16_557
Mg1 La2 Mg2 134.976(19) 14_446 16_557
Mg1 La2 Mg2 50.032(18) 7_456 16_557
Mg1 La2 Mg2 86.305(18) 13_566 16_557
Sb2 La2 Mg2 128.592(19) 4_554 16_557
Sb2 La2 Mg2 51.408(19) 13_557 16_557
Mg2 La2 Mg2 133.991(13) 2 16_557
Mg3 Mg1 Mg3 114.53(4) . 4_674
Mg3 Mg1 Mg1 110.49(2) . 19_665
Mg3 Mg1 Mg1 110.49(2) 4_674 19_665
Mg3 Mg1 Mg2 58.86(2) . 14_566
Mg3 Mg1 Mg2 138.93(5) 4_674 14_566
Mg1 Mg1 Mg2 109.21(3) 19_665 14_566
Mg3 Mg1 Mg2 138.93(5) . 5_564
Mg3 Mg1 Mg2 58.86(2) 4_674 5_564
Mg1 Mg1 Mg2 109.21(3) 19_665 5_564
Mg2 Mg1 Mg2 98.14(5) 14_566 5_564
Mg3 Mg1 Sb3 79.02(3) . 13_666
Mg3 Mg1 Sb3 79.02(3) 4_674 13_666
Mg1 Mg1 Sb3 60.95(2) 19_665 13_666
Mg2 Mg1 Sb3 130.92(3) 14_566 13_666
Mg2 Mg1 Sb3 130.92(3) 5_564 13_666
Mg3 Mg1 Mg2 159.96(6) . 18_566
Mg3 Mg1 Mg2 58.192(17) 4_674 18_566
Mg1 Mg1 Mg2 61.22(2) 19_665 18_566
Mg2 Mg1 Mg2 139.92(6) 14_566 18_566
Mg2 Mg1 Mg2 56.49(3) 5_564 18_566
Sb3 Mg1 Mg2 81.15(4) 13_666 18_566
Mg3 Mg1 Mg2 58.192(17) . 3_565
Mg3 Mg1 Mg2 159.96(6) 4_674 3_565
Mg1 Mg1 Mg2 61.22(2) 19_665 3_565
Mg2 Mg1 Mg2 56.49(3) 14_566 3_565
Mg2 Mg1 Mg2 139.92(6) 5_564 3_565
Sb3 Mg1 Mg2 81.15(4) 13_666 3_565
Mg2 Mg1 Mg2 121.32(5) 18_566 3_565
Mg3 Mg1 Mg1 57.86(2) . 20
Mg3 Mg1 Mg1 57.86(2) 4_674 20
Mg1 Mg1 Mg1 120.0 19_665 20
Mg2 Mg1 Mg1 109.04(3) 14_566 20
Mg2 Mg1 Mg1 109.04(3) 5_564 20
Sb3 Mg1 Mg1 59.05(2) 13_666 20
Mg2 Mg1 Mg1 108.66(3) 18_566 20
Mg2 Mg1 Mg1 108.66(3) 3_565 20
Mg3 Mg1 Sb1 101.18(5) . 4_664
Mg3 Mg1 Sb1 57.53(3) 4_674 4_664
Mg1 Mg1 Sb1 64.06(2) 19_665 4_664
Mg2 Mg1 Sb1 156.66(5) 14_566 4_664
Mg2 Mg1 Sb1 105.18(4) 5_564 4_664
Sb3 Mg1 Sb1 25.74(3) 13_666 4_664
Mg2 Mg1 Sb1 58.86(4) 18_566 4_664
Mg2 Mg1 Sb1 103.89(5) 3_565 4_664
Mg1 Mg1 Sb1 62.40(2) 20 4_664
Mg3 Mg1 Sb1 57.53(3) . 13_666
Mg3 Mg1 Sb1 101.18(5) 4_674 13_666
Mg1 Mg1 Sb1 64.06(2) 19_665 13_666
Mg2 Mg1 Sb1 105.18(4) 14_566 13_666
Mg2 Mg1 Sb1 156.66(5) 5_564 13_666
Sb3 Mg1 Sb1 25.74(3) 13_666 13_666
Mg2 Mg1 Sb1 103.89(5) 18_566 13_666
Mg2 Mg1 Sb1 58.86(4) 3_565 13_666
Mg1 Mg1 Sb1 62.40(2) 20 13_666
Sb1 Mg1 Sb1 51.48(7) 4_664 13_666
Mg3 Mg1 La2 121.48(2) . 13_566
Mg3 Mg1 La2 121.48(2) 4_674 13_566
Mg1 Mg1 La2 64.73(2) 19_665 13_566
Mg2 Mg1 La2 68.17(3) 14_566 13_566
Mg2 Mg1 La2 68.17(3) 5_564 13_566
Sb3 Mg1 La2 125.68(4) 13_666 13_566
Mg2 Mg1 La2 73.25(3) 18_566 13_566
Mg2 Mg1 La2 73.25(3) 3_565 13_566
Mg1 Mg1 La2 175.27(2) 20 13_566
Sb1 Mg1 La2 121.70(3) 4_664 13_566
Sb1 Mg1 La2 121.70(3) 13_666 13_566
Mg2 Mg2 Mg2 118.09(2) 14_556 15_556
Mg2 Mg2 Mg3 60.54(2) 14_556 3_565
Mg2 Mg2 Mg3 168.02(7) 15_556 3_565
Mg2 Mg2 Mg3 168.02(7) 14_556 2_665
Mg2 Mg2 Mg3 60.54(2) 15_556 2_665
Mg3 Mg2 Mg3 117.99(4) 3_565 2_665
Mg2 Mg2 Sb2 63.99(7) 14_556 16_557
Mg2 Mg2 Sb2 63.99(7) 15_556 16_557
Mg3 Mg2 Sb2 120.66(3) 3_565 16_557
Mg3 Mg2 Sb2 120.66(3) 2_665 16_557
Mg2 Mg2 Mg1 62.79(4) 14_556 15_656
Mg2 Mg2 Mg1 131.79(6) 15_556 15_656
Mg3 Mg2 Mg1 59.41(2) 3_565 15_656
Mg3 Mg2 Mg1 127.89(5) 2_665 15_656
Sb2 Mg2 Mg1 78.06(16) 16_557 15_656
Mg2 Mg2 Mg1 131.79(6) 14_556 7_456
Mg2 Mg2 Mg1 62.79(4) 15_556 7_456
Mg3 Mg2 Mg1 127.89(5) 3_565 7_456
Mg3 Mg2 Mg1 59.41(2) 2_665 7_456
Sb2 Mg2 Mg1 78.06(16) 16_557 7_456
Mg1 Mg2 Mg1 81.86(5) 15_656 7_456
Mg2 Mg2 Mg1 60.71(5) 14_556 21_565
Mg2 Mg2 Mg1 109.66(6) 15_556 21_565
Mg3 Mg2 Mg1 58.73(2) 3_565 21_565
Mg3 Mg2 Mg1 107.83(5) 2_665 21_565
Sb2 Mg2 Mg1 108.96(19) 16_557 21_565
Mg1 Mg2 Mg1 110.08(2) 15_656 21_565
Mg1 Mg2 Mg1 166.94(5) 7_456 21_565
Mg2 Mg2 Mg1 109.66(6) 14_556 2_665
Mg2 Mg2 Mg1 60.71(5) 15_556 2_665
Mg3 Mg2 Mg1 107.83(5) 3_565 2_665
Mg3 Mg2 Mg1 58.73(2) 2_665 2_665
Sb2 Mg2 Mg1 108.96(19) 16_557 2_665
Mg1 Mg2 Mg1 166.94(5) 15_656 2_665
Mg1 Mg2 Mg1 110.08(2) 7_456 2_665
Mg1 Mg2 Mg1 57.56(5) 21_565 2_665
Mg2 Mg2 Sb2 59.31(2) 14_556 4_554
Mg2 Mg2 Sb2 59.31(2) 15_556 4_554
Mg3 Mg2 Sb2 116.32(6) 3_565 4_554
Mg3 Mg2 Sb2 116.32(6) 2_665 4_554
Sb2 Mg2 Sb2 38.7(4) 16_557 4_554
Mg1 Mg2 Sb2 107.04(15) 15_656 4_554
Mg1 Mg2 Sb2 107.04(15) 7_456 4_554
Mg1 Mg2 Sb2 75.19(17) 21_565 4_554
Mg1 Mg2 Sb2 75.19(17) 2_665 4_554
Mg2 Mg2 Sb1 113.89(3) 14_556 13_666
Mg2 Mg2 Sb1 113.89(3) 15_556 13_666
Mg3 Mg2 Sb1 60.11(2) 3_565 13_666
Mg3 Mg2 Sb1 60.11(2) 2_665 13_666
Sb2 Mg2 Sb1 173.4(2) 16_557 13_666
Mg1 Mg2 Sb1 106.77(5) 15_656 13_666
Mg1 Mg2 Sb1 106.77(5) 7_456 13_666
Mg1 Mg2 Sb1 65.43(5) 21_565 13_666
Mg1 Mg2 Sb1 65.43(5) 2_665 13_666
Sb2 Mg2 Sb1 134.7(2) 4_554 13_666
Mg2 Mg2 La2 72.54(3) 14_556 .
Mg2 Mg2 La2 72.54(3) 15_556 .
Mg3 Mg2 La2 116.22(2) 3_565 .
Mg3 Mg2 La2 116.22(2) 2_665 .
Sb2 Mg2 La2 22.8(2) 16_557 .
Mg1 Mg2 La2 61.80(3) 15_656 .
Mg1 Mg2 La2 61.80(3) 7_456 .
Mg1 Mg2 La2 127.97(4) 21_565 .
Mg1 Mg2 La2 127.97(4) 2_665 .
Sb2 Mg2 La2 61.5(2) 4_554 .
Sb1 Mg2 La2 163.74(5) 13_666 .
Mg2 Mg3 Mg2 180.0 15_666 3_565
Mg2 Mg3 Mg2 121.07(4) 15_666 14_566
Mg2 Mg3 Mg2 58.93(4) 3_565 14_566
Mg2 Mg3 Mg2 58.93(4) 15_666 2_665
Mg2 Mg3 Mg2 121.07(4) 3_565 2_665
Mg2 Mg3 Mg2 180.00(5) 14_566 2_665
Mg2 Mg3 Mg1 116.92(3) 15_666 .
Mg2 Mg3 Mg1 63.08(3) 3_565 .
Mg2 Mg3 Mg1 61.73(3) 14_566 .
Mg2 Mg3 Mg1 118.27(3) 2_665 .
Mg2 Mg3 Mg1 63.08(3) 15_666 13_676
Mg2 Mg3 Mg1 116.92(3) 3_565 13_676
Mg2 Mg3 Mg1 118.27(3) 14_566 13_676
Mg2 Mg3 Mg1 61.73(3) 2_665 13_676
Mg1 Mg3 Mg1 180.0 . 13_676
Mg2 Mg3 Mg1 118.27(3) 15_666 8_676
Mg2 Mg3 Mg1 61.73(3) 3_565 8_676
Mg2 Mg3 Mg1 63.08(3) 14_566 8_676
Mg2 Mg3 Mg1 116.92(3) 2_665 8_676
Mg1 Mg3 Mg1 115.72(4) . 8_676
Mg1 Mg3 Mg1 64.28(4) 13_676 8_676
Mg2 Mg3 Mg1 61.73(3) 15_666 20
Mg2 Mg3 Mg1 118.27(3) 3_565 20
Mg2 Mg3 Mg1 116.92(3) 14_566 20
Mg2 Mg3 Mg1 63.08(3) 2_665 20
Mg1 Mg3 Mg1 64.28(4) . 20
Mg1 Mg3 Mg1 115.72(4) 13_676 20
Mg1 Mg3 Mg1 180.0 8_676 20
Mg2 Mg3 Sb1 115.94(2) 15_666 13_666
Mg2 Mg3 Sb1 64.06(2) 3_565 13_666
Mg2 Mg3 Sb1 115.94(2) 14_566 13_666
Mg2 Mg3 Sb1 64.06(2) 2_665 13_666
Mg1 Mg3 Sb1 68.40(4) . 13_666
Mg1 Mg3 Sb1 111.60(4) 13_676 13_666
Mg1 Mg3 Sb1 111.60(4) 8_676 13_666
Mg1 Mg3 Sb1 68.40(4) 20 13_666
Mg2 Mg3 Sb1 64.06(2) 15_666 1_565
Mg2 Mg3 Sb1 115.94(2) 3_565 1_565
Mg2 Mg3 Sb1 64.06(2) 14_566 1_565
Mg2 Mg3 Sb1 115.94(2) 2_665 1_565
Mg1 Mg3 Sb1 111.60(4) . 1_565
Mg1 Mg3 Sb1 68.40(4) 13_676 1_565
Mg1 Mg3 Sb1 68.40(4) 8_676 1_565
Mg1 Mg3 Sb1 111.60(4) 20 1_565
Sb1 Mg3 Sb1 180.0 13_666 1_565
Mg2 Mg3 La1 114.51(2) 15_666 .
Mg2 Mg3 La1 65.49(2) 3_565 .
Mg2 Mg3 La1 114.51(2) 14_566 .
Mg2 Mg3 La1 65.49(2) 2_665 .
Mg1 Mg3 La1 118.22(2) . .
Mg1 Mg3 La1 61.78(2) 13_676 .
Mg1 Mg3 La1 61.78(2) 8_676 .
Mg1 Mg3 La1 118.22(2) 20 .
Sb1 Mg3 La1 59.71(4) 13_666 .
Sb1 Mg3 La1 120.29(4) 1_565 .
Mg2 Mg3 La1 65.49(2) 15_666 13_676
Mg2 Mg3 La1 114.51(2) 3_565 13_676
Mg2 Mg3 La1 65.49(2) 14_566 13_676
Mg2 Mg3 La1 114.51(2) 2_665 13_676
Mg1 Mg3 La1 61.78(2) . 13_676
Mg1 Mg3 La1 118.22(2) 13_676 13_676
Mg1 Mg3 La1 118.22(2) 8_676 13_676
Mg1 Mg3 La1 61.78(2) 20 13_676
Sb1 Mg3 La1 120.29(4) 13_666 13_676
Sb1 Mg3 La1 59.71(4) 1_565 13_676
La1 Mg3 La1 180.0 . 13_676
Sb3 Sb1 Sb1 0.0 . 16_557
Sb3 Sb1 Mg3 109.19(4) . 1_545
Sb1 Sb1 Mg3 109.19(4) 16_557 1_545
Sb3 Sb1 Mg3 109.19(4) . 2_765
Sb1 Sb1 Mg3 109.19(4) 16_557 2_765
Mg3 Sb1 Mg3 109.75(4) 1_545 2_765
Sb3 Sb1 Mg3 109.19(4) . 3_565
Sb1 Sb1 Mg3 109.19(4) 16_557 3_565
Mg3 Sb1 Mg3 109.75(4) 1_545 3_565
Mg3 Sb1 Mg3 109.75(4) 2_765 3_565
Sb3 Sb1 Mg2 112.33(4) . 15_656
Sb1 Sb1 Mg2 112.33(4) 16_557 15_656
Mg3 Sb1 Mg2 55.827(15) 1_545 15_656
Mg3 Sb1 Mg2 55.827(15) 2_765 15_656
Mg3 Sb1 Mg2 138.48(8) 3_565 15_656
Sb3 Sb1 Mg2 112.33(4) . 14_556
Sb1 Sb1 Mg2 112.33(4) 16_557 14_556
Mg3 Sb1 Mg2 55.827(15) 1_545 14_556
Mg3 Sb1 Mg2 138.48(8) 2_765 14_556
Mg3 Sb1 Mg2 55.827(15) 3_565 14_556
Mg2 Sb1 Mg2 106.46(5) 15_656 14_556
Sb3 Sb1 Mg2 112.33(4) . 13_666
Sb1 Sb1 Mg2 112.33(4) 16_557 13_666
Mg3 Sb1 Mg2 138.48(8) 1_545 13_666
Mg3 Sb1 Mg2 55.827(15) 2_765 13_666
Mg3 Sb1 Mg2 55.827(15) 3_565 13_666
Mg2 Sb1 Mg2 106.46(5) 15_656 13_666
Mg2 Sb1 Mg2 106.46(5) 14_556 13_666
Sb3 Sb1 Mg1 64.26(3) . 7_556
Sb1 Sb1 Mg1 64.26(3) 16_557 7_556
Mg3 Sb1 Mg1 97.39(2) 1_545 7_556
Mg3 Sb1 Mg1 54.067(16) 2_765 7_556
Mg3 Sb1 Mg1 152.43(3) 3_565 7_556
Mg2 Sb1 Mg1 55.71(2) 15_656 7_556
Mg2 Sb1 Mg1 151.59(2) 14_556 7_556
Mg2 Sb1 Mg1 100.30(2) 13_666 7_556
Sb3 Sb1 Mg1 64.26(3) . 14_556
Sb1 Sb1 Mg1 64.26(3) 16_557 14_556
Mg3 Sb1 Mg1 152.43(3) 1_545 14_556
Mg3 Sb1 Mg1 54.067(16) 2_765 14_556
Mg3 Sb1 Mg1 97.39(2) 3_565 14_556
Mg2 Sb1 Mg1 100.30(2) 15_656 14_556
Mg2 Sb1 Mg1 151.59(2) 14_556 14_556
Mg2 Sb1 Mg1 55.71(2) 13_666 14_556
Mg1 Sb1 Mg1 55.20(4) 7_556 14_556
Sb3 Sb1 Mg1 64.26(3) . 13_666
Sb1 Sb1 Mg1 64.26(3) 16_557 13_666
Mg3 Sb1 Mg1 54.067(16) 1_545 13_666
Mg3 Sb1 Mg1 97.39(2) 2_765 13_666
Mg3 Sb1 Mg1 152.43(3) 3_565 13_666
Mg2 Sb1 Mg1 55.71(2) 15_656 13_666
Mg2 Sb1 Mg1 100.30(2) 14_556 13_666
Mg2 Sb1 Mg1 151.59(2) 13_666 13_666
Mg1 Sb1 Mg1 51.87(4) 7_556 13_666
Mg1 Sb1 Mg1 102.54(4) 14_556 13_666
Sb3 Sb1 Mg1 64.26(3) . 8_666
Sb1 Sb1 Mg1 64.26(3) 16_557 8_666
Mg3 Sb1 Mg1 54.067(16) 1_545 8_666
Mg3 Sb1 Mg1 152.43(3) 2_765 8_666
Mg3 Sb1 Mg1 97.39(2) 3_565 8_666
Mg2 Sb1 Mg1 100.30(2) 15_656 8_666
Mg2 Sb1 Mg1 55.71(2) 14_556 8_666
Mg2 Sb1 Mg1 151.59(2) 13_666 8_666
Mg1 Sb1 Mg1 102.54(4) 7_556 8_666
Mg1 Sb1 Mg1 128.48(7) 14_556 8_666
Mg1 Sb1 Mg1 55.20(4) 13_666 8_666
La2 Sb2 Sb2 180.0 . 13_557
La2 Sb2 Sb2 0.000(1) . 16_557
Sb2 Sb2 Sb2 180.0 13_557 16_557
La2 Sb2 Mg2 105.8(2) . 16_557
Sb2 Sb2 Mg2 74.2(2) 13_557 16_557
Sb2 Sb2 Mg2 105.8(2) 16_557 16_557
La2 Sb2 Mg2 105.8(2) . 17_557
Sb2 Sb2 Mg2 74.2(2) 13_557 17_557
Sb2 Sb2 Mg2 105.8(2) 16_557 17_557
Mg2 Sb2 Mg2 112.90(18) 16_557 17_557
La2 Sb2 Mg2 105.8(2) . 18_557
Sb2 Sb2 Mg2 74.2(2) 13_557 18_557
Sb2 Sb2 Mg2 105.8(2) 16_557 18_557
Mg2 Sb2 Mg2 112.90(18) 16_557 18_557
Mg2 Sb2 Mg2 112.90(18) 17_557 18_557
La2 Sb2 Mg2 112.9(2) . 5
Sb2 Sb2 Mg2 67.06(19) 13_557 5
Sb2 Sb2 Mg2 112.9(2) 16_557 5
Mg2 Sb2 Mg2 56.70(8) 16_557 5
Mg2 Sb2 Mg2 141.3(4) 17_557 5
Mg2 Sb2 Mg2 56.70(8) 18_557 5
La2 Sb2 Mg2 112.9(2) . 4
Sb2 Sb2 Mg2 67.06(19) 13_557 4
Sb2 Sb2 Mg2 112.9(2) 16_557 4
Mg2 Sb2 Mg2 141.3(4) 16_557 4
Mg2 Sb2 Mg2 56.70(8) 17_557 4
Mg2 Sb2 Mg2 56.70(8) 18_557 4
Mg2 Sb2 Mg2 105.8(2) 5 4
La2 Sb2 Mg2 112.9(2) . 6
Sb2 Sb2 Mg2 67.1(2) 13_557 6
Sb2 Sb2 Mg2 112.9(2) 16_557 6
Mg2 Sb2 Mg2 56.70(8) 16_557 6
Mg2 Sb2 Mg2 56.70(8) 17_557 6
Mg2 Sb2 Mg2 141.3(4) 18_557 6
Mg2 Sb2 Mg2 105.8(2) 5 6
Mg2 Sb2 Mg2 105.8(2) 4 6
La2 Sb2 La2 180.0 . 13_557
Sb2 Sb2 La2 0.000(3) 13_557 13_557
Sb2 Sb2 La2 180.0 16_557 13_557
Mg2 Sb2 La2 74.2(2) 16_557 13_557
Mg2 Sb2 La2 74.2(2) 17_557 13_557
Mg2 Sb2 La2 74.2(2) 18_557 13_557
Mg2 Sb2 La2 67.1(2) 5 13_557
Mg2 Sb2 La2 67.1(2) 4 13_557
Mg2 Sb2 La2 67.1(2) 6 13_557
Sb1 Sb3 Sb1 180.0 . 16_557
Sb1 Sb3 Mg1 90.0 . 13_666
Sb1 Sb3 Mg1 90.0 16_557 13_666
Sb1 Sb3 Mg1 90.0 . 7_556
Sb1 Sb3 Mg1 90.0 16_557 7_556
Mg1 Sb3 Mg1 58.10(4) 13_666 7_556
Sb1 Sb3 Mg1 90.000(1) . 14_556
Sb1 Sb3 Mg1 90.000(1) 16_557 14_556
Mg1 Sb3 Mg1 120.0 13_666 14_556
Mg1 Sb3 Mg1 61.90(4) 7_556 14_556
Sb1 Sb3 Mg1 90.000(1) . 8_666
Sb1 Sb3 Mg1 90.000(1) 16_557 8_666
Mg1 Sb3 Mg1 61.90(4) 13_666 8_666
Mg1 Sb3 Mg1 120.0 7_556 8_666
Mg1 Sb3 Mg1 178.10(4) 14_556 8_666
Sb1 Sb3 Mg1 90.0 . 15_656
Sb1 Sb3 Mg1 90.0 16_557 15_656
Mg1 Sb3 Mg1 120.0 13_666 15_656
Mg1 Sb3 Mg1 178.10(4) 7_556 15_656
Mg1 Sb3 Mg1 120.0 14_556 15_656
Mg1 Sb3 Mg1 58.10(4) 8_666 15_656
Sb1 Sb3 Mg1 90.0 . 9_656
Sb1 Sb3 Mg1 90.0 16_557 9_656
Mg1 Sb3 Mg1 178.10(4) 13_666 9_656
Mg1 Sb3 Mg1 120.0 7_556 9_656
Mg1 Sb3 Mg1 58.10(4) 14_556 9_656
Mg1 Sb3 Mg1 120.0 8_666 9_656
Mg1 Sb3 Mg1 61.90(4) 15_656 9_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 Sb1 3.607(2) 4_665
La1 Sb1 3.607(2) 13_666
La1 Mg1 3.6722(13) 14_456
La1 Mg1 3.6722(13) 8_676
La1 Mg1 3.6722(13) 13_676
La1 Mg1 3.6722(13) 7_456
La1 Mg1 3.6722(13) 15_656
La1 Mg1 3.6722(13) 9_656
La1 Mg2 3.8511(13) .
La1 Mg2 3.8511(12) 18_567
La1 Mg2 3.8511(12) 3_565
La1 Mg2 3.8511(13) 17_667
La2 Sb2 1.522(12) .
La2 Sb2 1.522(12) 16_557
La2 Mg1 3.5856(13) 15_656
La2 Mg1 3.5856(13) 9_546
La2 Mg1 3.5856(13) 8_666
La2 Mg1 3.5856(13) 14_446
La2 Mg1 3.5856(13) 7_456
La2 Mg1 3.5856(13) 13_566
La2 Sb2 3.605(12) 4_554
La2 Sb2 3.605(12) 13_557
La2 Mg2 3.7766(13) 2
La2 Mg2 3.7766(13) 16_557
Mg1 Mg3 3.0477(7) .
Mg1 Mg3 3.0477(7) 4_674
Mg1 Mg1 3.061(3) 19_665
Mg1 Mg2 3.1181(14) 14_566
Mg1 Mg2 3.1181(14) 5_564
Mg1 Sb3 3.1525(15) 13_666
Mg1 Mg2 3.1795(13) 18_566
Mg1 Mg2 3.1795(13) 3_565
Mg1 Mg1 3.243(3) 20
Mg1 Sb1 3.4998(17) 4_664
Mg1 Sb1 3.4998(17) 13_666
Mg1 La2 3.5856(13) 13_566
Mg2 Mg2 2.9810(13) 14_556
Mg2 Mg2 2.9810(13) 15_556
Mg2 Mg3 3.0303(6) 3_565
Mg2 Mg3 3.0303(6) 2_665
Mg2 Sb2 3.067(3) 16_557
Mg2 Mg1 3.1181(14) 15_656
Mg2 Mg1 3.1181(14) 7_456
Mg2 Mg1 3.1795(13) 21_565
Mg2 Mg1 3.1795(13) 2_665
Mg2 Sb2 3.205(5) 4_554
Mg2 Sb1 3.2936(15) 13_666
Mg3 Mg2 3.0303(7) 15_666
Mg3 Mg2 3.0303(7) 3_565
Mg3 Mg2 3.0303(6) 14_566
Mg3 Mg2 3.0303(6) 2_665
Mg3 Mg1 3.0477(7) 13_676
Mg3 Mg1 3.0477(7) 8_676
Mg3 Mg1 3.0477(7) 20
Mg3 Sb1 3.1756(7) 13_666
Mg3 Sb1 3.1756(7) 1_565
Mg3 La1 3.94560(6) 13_676
Sb1 Sb3 1.520(2) .
Sb1 Sb1 3.040(4) 16_557
Sb1 Mg3 3.1756(7) 1_545
Sb1 Mg3 3.1756(7) 2_765
Sb1 Mg3 3.1756(7) 3_565
Sb1 Mg2 3.2936(15) 15_656
Sb1 Mg2 3.2936(15) 14_556
Sb1 Mg2 3.2936(15) 13_666
Sb1 Mg1 3.4997(17) 7_556
Sb1 Mg1 3.4997(17) 14_556
Sb1 Mg1 3.4997(17) 13_666
Sb1 Mg1 3.4997(17) 8_666
Sb2 Sb2 2.08(2) 13_557
Sb2 Sb2 3.04(2) 16_557
Sb2 Mg2 3.067(3) 16_557
Sb2 Mg2 3.067(3) 17_557
Sb2 Mg2 3.067(3) 18_557
Sb2 Mg2 3.205(5) 5
Sb2 Mg2 3.205(5) 4
Sb2 Mg2 3.205(5) 6
Sb2 La2 3.605(12) 13_557
Sb3 Sb1 1.520(2) 16_557
Sb3 Mg1 3.1524(15) 13_666
Sb3 Mg1 3.1524(15) 7_556
Sb3 Mg1 3.1524(16) 14_556
Sb3 Mg1 3.1524(16) 8_666
Sb3 Mg1 3.1524(15) 15_656
Sb3 Mg1 3.1524(15) 9_656
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{c8d81f0b-2bab-4dd3-b8cd-5c1115024801} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{c8d81f0b-2bab-4dd3-b8cd-5c1115024801} '_publcif_info_datablock.publ_exptl'
