#------------------------------------------------------------------------------
#$Date: 2021-04-07 12:02:23 +0300 (Wed, 07 Apr 2021) $
#$Revision: 263948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/15/1561545.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_1561545
loop_
_publ_author_name
'Zhao, Hua-Jun'
_publ_section_title
;
 Centrosymmetry vs noncentrosymmetry in La2Ga0.33SbS5 and Ce4GaSbS9 based
 on the interesting size effects of lanthanides: Syntheses, crystal
 structures, and optical properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              99
_journal_page_last               104
_journal_paper_doi               10.1016/j.jssc.2016.01.021
_journal_volume                  237
_journal_year                    2016
_chemical_formula_sum            'Ga0.33 La2 S5 Sb'
_chemical_formula_weight         582.76
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m c m'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5193(6)
_cell_length_b                   7.5193(6)
_cell_length_c                   13.4126(17)
_cell_measurement_reflns_used    1092
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4701
_cell_measurement_theta_min      3.0376
_cell_volume                     758.35(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0097
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2465
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    17.006
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8091
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    5.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.224
_refine_diff_density_min         -2.326
_refine_diff_density_rms         0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0543P)²+85.3167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                238
_reflns_number_total             242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-237-99.cif
_cod_data_source_block           La2Ga0.33SbS5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      I4/mcm
_cod_database_code               1561545
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-x, y, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'x, -y, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'x+1/2, -y+1/2, z'
'y+1/2, x+1/2, z'
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
La1 La 0.1329(4) 0.3671(4) 0.0000 0.0265(9) Uani 0.50 4 d SP . .
La2 La 0.0000 0.0000 0.2500 0.0128(6) Uani 1 8 d S . .
Sb1 Sb 0.1919(4) 0.3081(4) 0.0000 0.0210(10) Uani 0.50 4 d SP . .
Ga1 Ga 0.5000 0.0000 0.2500 0.028(3) Uani 0.34 8 d SP . .
S1 S 0.0000 0.0000 0.0000 0.0189(17) Uani 1 8 d S . .
S2 S 0.3315(3) 0.1685(3) 0.1474(3) 0.0103(8) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
S S 0.1246 0.1234 '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 La1 180.0(4) . 17_565
Sb1 La1 S2 43.11(10) . 19
La1 La1 S2 136.89(10) 17_565 19
Sb1 La1 S2 43.11(10) . .
La1 La1 S2 136.89(10) 17_565 .
S2 La1 S2 86.22(19) 19 .
Sb1 La1 S1 64.91(8) . .
La1 La1 S1 115.09(8) 17_565 .
S2 La1 S1 71.96(8) 19 .
S2 La1 S1 71.96(8) . .
Sb1 La1 S1 64.91(8) . 13_554
La1 La1 S1 115.09(8) 17_565 13_554
S2 La1 S1 71.96(8) 19 13_554
S2 La1 S1 71.96(8) . 13_554
S1 La1 S1 129.81(17) . 13_554
Sb1 La1 S2 117.91(9) . 20
La1 La1 S2 62.09(9) 17_565 20
S2 La1 S2 83.93(10) 19 20
S2 La1 S2 142.11(9) . 20
S1 La1 S2 70.19(5) . 20
S1 La1 S2 137.39(7) 13_554 20
Sb1 La1 S2 117.91(9) . 4_565
La1 La1 S2 62.09(9) 17_565 4_565
S2 La1 S2 142.11(9) 19 4_565
S2 La1 S2 83.93(10) . 4_565
S1 La1 S2 137.39(7) . 4_565
S1 La1 S2 70.19(5) 13_554 4_565
S2 La1 S2 124.17(17) 20 4_565
Sb1 La1 S2 117.91(9) . 2
La1 La1 S2 62.09(9) 17_565 2
S2 La1 S2 142.11(9) 19 2
S2 La1 S2 83.93(10) . 2
S1 La1 S2 70.19(5) . 2
S1 La1 S2 137.39(7) 13_554 2
S2 La1 S2 81.80(15) 20 2
S2 La1 S2 72.80(15) 4_565 2
Sb1 La1 S2 117.91(9) . 18_565
La1 La1 S2 62.09(9) 17_565 18_565
S2 La1 S2 83.93(10) 19 18_565
S2 La1 S2 142.11(9) . 18_565
S1 La1 S2 137.39(7) . 18_565
S1 La1 S2 70.19(5) 13_554 18_565
S2 La1 S2 72.80(14) 20 18_565
S2 La1 S2 81.80(15) 4_565 18_565
S2 La1 S2 124.17(17) 2 18_565
Sb1 La1 Sb1 180.0(4) . 17_565
La1 La1 Sb1 0.00(7) 17_565 17_565
S2 La1 Sb1 136.89(10) 19 17_565
S2 La1 Sb1 136.89(10) . 17_565
S1 La1 Sb1 115.09(8) . 17_565
S1 La1 Sb1 115.09(8) 13_554 17_565
S2 La1 Sb1 62.09(9) 20 17_565
S2 La1 Sb1 62.09(9) 4_565 17_565
S2 La1 Sb1 62.09(9) 2 17_565
S2 La1 Sb1 62.09(9) 18_565 17_565
Sb1 La1 Sb1 113.34(9) . 2
La1 La1 Sb1 66.66(9) 17_565 2
S2 La1 Sb1 106.81(5) 19 2
S2 La1 Sb1 106.81(5) . 2
S1 La1 Sb1 48.43(2) . 2
S1 La1 Sb1 178.24(17) 13_554 2
S2 La1 Sb1 43.09(8) 20 2
S2 La1 Sb1 111.07(13) 4_565 2
S2 La1 Sb1 43.09(8) 2 2
S2 La1 Sb1 111.07(13) 18_565 2
Sb1 La1 Sb1 66.66(9) 17_565 2
S2 La2 S2 147.70(13) 25 3
S2 La2 S2 78.75(5) 25 28_545
S2 La2 S2 132.03(12) 3 28_545
S2 La2 S2 127.59(13) 25 27_445
S2 La2 S2 62.92(12) 3 27_445
S2 La2 S2 78.75(5) 28_545 27_445
S2 La2 S2 132.03(12) 25 4
S2 La2 S2 78.75(5) 3 4
S2 La2 S2 62.92(12) 28_545 4
S2 La2 S2 73.77(13) 27_445 4
S2 La2 S2 62.92(12) 25 .
S2 La2 S2 127.59(13) 3 .
S2 La2 S2 73.77(13) 28_545 .
S2 La2 S2 147.70(13) 27_445 .
S2 La2 S2 78.75(5) 4 .
S2 La2 S2 73.77(13) 25 2
S2 La2 S2 78.75(5) 3 2
S2 La2 S2 147.70(13) 28_545 2
S2 La2 S2 132.03(12) 27_445 2
S2 La2 S2 127.59(13) 4 2
S2 La2 S2 78.75(5) . 2
S2 La2 S2 78.75(5) 25 26_455
S2 La2 S2 73.77(13) 3 26_455
S2 La2 S2 127.59(13) 28_545 26_455
S2 La2 S2 78.75(5) 27_445 26_455
S2 La2 S2 147.70(13) 4 26_455
S2 La2 S2 132.03(12) . 26_455
S2 La2 S2 62.92(12) 2 26_455
S2 La2 S1 63.79(6) 25 5
S2 La2 S1 116.21(6) 3 5
S2 La2 S1 63.79(6) 28_545 5
S2 La2 S1 63.79(6) 27_445 5
S2 La2 S1 116.21(6) 4 5
S2 La2 S1 116.21(6) . 5
S2 La2 S1 116.21(6) 2 5
S2 La2 S1 63.79(6) 26_455 5
S2 La2 S1 116.21(6) 25 .
S2 La2 S1 63.79(6) 3 .
S2 La2 S1 116.21(6) 28_545 .
S2 La2 S1 116.21(6) 27_445 .
S2 La2 S1 63.79(6) 4 .
S2 La2 S1 63.79(6) . .
S2 La2 S1 63.79(6) 2 .
S2 La2 S1 116.21(6) 26_455 .
S1 La2 S1 180.0 5 .
La1 Sb1 S2 126.91(12) . 19
La1 Sb1 S2 126.91(12) . .
S2 Sb1 S2 106.2(2) 19 .
La1 Sb1 S1 103.09(9) . .
S2 Sb1 S1 82.19(7) 19 .
S2 Sb1 S1 82.19(7) . .
La1 Sb1 S1 103.09(9) . 13_554
S2 Sb1 S1 82.19(7) 19 13_554
S2 Sb1 S1 82.19(7) . 13_554
S1 Sb1 S1 153.83(17) . 13_554
La1 Sb1 La1 0.0(3) . 17_565
S2 Sb1 La1 126.91(12) 19 17_565
S2 Sb1 La1 126.91(12) . 17_565
S1 Sb1 La1 103.09(9) . 17_565
S1 Sb1 La1 103.09(9) 13_554 17_565
La1 Sb1 La1 156.66(9) . 18
S2 Sb1 La1 56.54(12) 19 18
S2 Sb1 La1 56.54(12) . 18
S1 Sb1 La1 53.58(5) . 18
S1 Sb1 La1 100.25(17) 13_554 18
La1 Sb1 La1 156.66(9) 17_565 18
La1 Sb1 La1 156.66(9) . 2_655
S2 Sb1 La1 56.54(12) 19 2_655
S2 Sb1 La1 56.54(12) . 2_655
S1 Sb1 La1 100.25(17) . 2_655
S1 Sb1 La1 53.58(5) 13_554 2_655
La1 Sb1 La1 156.66(9) 17_565 2_655
La1 Sb1 La1 46.67(18) 18 2_655
S2 Ga1 S2 111.78(10) 26 3_655
S2 Ga1 S2 111.78(10) 26 .
S2 Ga1 S2 104.94(19) 3_655 .
S2 Ga1 S2 104.94(19) 26 28_545
S2 Ga1 S2 111.78(10) 3_655 28_545
S2 Ga1 S2 111.78(10) . 28_545
Sb1 S1 Sb1 180.00(7) 17 .
Sb1 S1 Sb1 90.0 17 18
Sb1 S1 Sb1 90.0 . 18
Sb1 S1 Sb1 90.0 17 2
Sb1 S1 Sb1 90.0 . 2
Sb1 S1 Sb1 180.00(4) 18 2
Sb1 S1 La1 12.01(7) 17 17
Sb1 S1 La1 167.99(7) . 17
Sb1 S1 La1 77.99(7) 18 17
Sb1 S1 La1 102.01(7) 2 17
Sb1 S1 La1 167.99(7) 17 .
Sb1 S1 La1 12.01(7) . .
Sb1 S1 La1 102.01(7) 18 .
Sb1 S1 La1 77.99(7) 2 .
La1 S1 La1 180.00(4) 17 .
Sb1 S1 La1 77.99(7) 17 2
Sb1 S1 La1 102.01(7) . 2
Sb1 S1 La1 167.99(7) 18 2
Sb1 S1 La1 12.01(7) 2 2
La1 S1 La1 90.0 17 2
La1 S1 La1 90.0 . 2
Sb1 S1 La1 102.01(7) 17 18
Sb1 S1 La1 77.99(7) . 18
Sb1 S1 La1 12.01(7) 18 18
Sb1 S1 La1 167.99(7) 2 18
La1 S1 La1 90.0 17 18
La1 S1 La1 90.0 . 18
La1 S1 La1 180.00(8) 2 18
Sb1 S1 La2 90.0 17 .
Sb1 S1 La2 90.0 . .
Sb1 S1 La2 90.0 18 .
Sb1 S1 La2 90.0 2 .
La1 S1 La2 90.0 17 .
La1 S1 La2 90.0 . .
La1 S1 La2 90.0 2 .
La1 S1 La2 90.0 18 .
Sb1 S1 La2 90.0 17 17
Sb1 S1 La2 90.0 . 17
Sb1 S1 La2 90.0 18 17
Sb1 S1 La2 90.0 2 17
La1 S1 La2 90.0 17 17
La1 S1 La2 90.0 . 17
La1 S1 La2 90.0 2 17
La1 S1 La2 90.0 18 17
La2 S1 La2 180.0 . 17
Ga1 S2 Sb1 164.4(2) . .
Ga1 S2 La1 174.42(18) . .
Sb1 S2 La1 9.98(6) . .
Ga1 S2 La1 85.89(10) . 18
Sb1 S2 La1 80.38(12) . 18
La1 S2 La1 89.19(11) . 18
Ga1 S2 La1 85.89(10) . 2_655
Sb1 S2 La1 80.38(12) . 2_655
La1 S2 La1 89.19(11) . 2_655
La1 S2 La1 55.83(17) 18 2_655
Ga1 S2 La2 87.22(8) . 25
Sb1 S2 La2 100.72(9) . 25
La1 S2 La2 95.67(8) . 25
La1 S2 La2 148.60(12) 18 25
La1 S2 La2 93.14(8) 2_655 25
Ga1 S2 La2 87.22(8) . .
Sb1 S2 La2 100.72(9) . .
La1 S2 La2 95.67(8) . .
La1 S2 La2 93.14(8) 18 .
La1 S2 La2 148.60(12) 2_655 .
La2 S2 La2 117.08(12) 25 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 Sb1 0.627(4) .
La1 La1 2.827(10) 17_565
La1 S2 2.893(5) 19
La1 S2 2.893(5) .
La1 S1 2.936(2) .
La1 S1 2.936(2) 13_554
La1 S2 3.019(4) 20
La1 S2 3.019(4) 4_565
La1 S2 3.019(4) 2
La1 S2 3.019(4) 18_565
La1 Sb1 3.454(8) 17_565
La1 Sb1 3.568(3) 2
La2 S2 3.117(2) 25
La2 S2 3.117(2) 3
La2 S2 3.117(2) 28_545
La2 S2 3.117(2) 27_445
La2 S2 3.117(2) 4
La2 S2 3.117(2) .
La2 S2 3.117(2) 2
La2 S2 3.117(2) 26_455
La2 S1 3.3531(4) 5
La2 S1 3.3531(4) .
Sb1 S2 2.472(4) 19
Sb1 S2 2.472(4) .
Sb1 S1 2.7293(10) .
Sb1 S1 2.7293(10) 13_554
Sb1 La1 3.454(8) 17_565
Sb1 La1 3.568(3) 18
Sb1 La1 3.568(3) 2_655
Ga1 S2 2.259(4) 26
Ga1 S2 2.259(4) 3_655
Ga1 S2 2.259(4) .
Ga1 S2 2.259(4) 28_545
S1 Sb1 2.7293(10) 17
S1 Sb1 2.7293(10) 18
S1 Sb1 2.7293(10) 2
S1 La1 2.936(2) 17
S1 La1 2.936(2) 2
S1 La1 2.936(2) 18
S1 La2 3.3531(4) 17
S2 La1 3.019(4) 18
S2 La1 3.019(4) 2_655
S2 La2 3.117(2) 25
