#------------------------------------------------------------------------------
#$Date: 2021-04-07 09:20:06 +0200 (Wed 07 de Apr de 2021) $
#$Revision: 263939 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/15/1561533.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_1561533
loop_
_publ_author_name
'Yohannan, Jinu P.'
'Vidyasagar, Kanamaluru'
_publ_section_title
;
 Syntheses, structural variants and characterization of AInM′S4
 (A=alkali metals, Tl; M′ = Ge, Sn) compounds; facile ion-exchange
 reactions of layered NaInSnS4 and KInSnS4 compounds
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              291
_journal_page_last               302
_journal_paper_doi               10.1016/j.jssc.2016.03.045
_journal_volume                  238
_journal_year                    2016
_chemical_formula_sum            'Cs In S4 Sn'
_chemical_formula_weight         494.70
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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            12
_cell_length_a                   13.68080(10)
_cell_length_b                   13.68080(10)
_cell_length_c                   13.68080(10)
_cell_measurement_reflns_used    2038
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.08
_cell_measurement_theta_min      2.58
_cell_volume                     2560.56(3)
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_collection       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker ApexII ccd area detector'
_diffrn_measurement_method       'phi and omega 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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4439
_diffrn_reflns_theta_full        32.21
_diffrn_reflns_theta_max         32.21
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    10.708
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Bruker,2004)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.00072(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         1399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0063P)²+1.8586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0344
_refine_ls_wR_factor_ref         0.0355
_reflns_number_gt                1213
_reflns_number_total             1399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-238-291.cif
_cod_data_source_block           CsInSnS4-9
_cod_original_sg_symbol_Hall     P2ac2ab
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               1561533
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.371035(16) 0.371035(16) 0.371035(16) 0.03402(10) Uani 1 3 d S . .
Cs2 Cs 0.0000 0.5000 0.5000 0.04549(16) Uani 1 6 d S . .
In1 In 0.151289(14) 0.618671(14) 0.194840(15) 0.01616(6) Uani 0.50 1 d P . .
Sn1 Sn 0.151289(14) 0.618671(14) 0.194840(15) 0.01616(6) Uani 0.50 1 d P . .
S1 S -0.01648(6) 0.57666(6) 0.23296(7) 0.02819(19) Uani 1 1 d . . .
S2 S 0.22162(6) 0.61838(6) 0.35712(5) 0.02264(16) Uani 1 1 d . . .
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
Cs1 0.03402(10) 0.03402(10) 0.03402(10) -0.00474(9) -0.00474(9) -0.00474(9)
Cs2 0.04549(16) 0.04549(16) 0.04549(16) 0.00369(16) -0.00369(16) 0.00369(16)
In1 0.01588(11) 0.01511(10) 0.01750(10) -0.00157(8) -0.00117(7) -0.00030(8)
Sn1 0.01588(11) 0.01511(10) 0.01750(10) -0.00157(8) -0.00117(7) -0.00030(8)
S1 0.0171(4) 0.0264(4) 0.0411(5) 0.0145(4) -0.0038(3) -0.0019(3)
S2 0.0195(4) 0.0306(4) 0.0178(3) 0.0040(3) -0.0030(3) -0.0063(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7280 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6540 1.4250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1190 '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
S1 In1 S2 115.46(3) 20_565 .
S1 In1 S1 116.46(4) 20_565 .
S2 In1 S1 100.30(3) . .
S1 In1 S2 104.78(3) 20_565 7_564
S2 In1 S2 114.59(4) . 7_564
S1 In1 S2 105.17(3) . 7_564
S1 Sn1 S2 115.46(3) 20_565 .
S1 Sn1 S1 116.46(4) 20_565 .
S2 Sn1 S1 100.30(3) . .
S1 Sn1 S2 104.78(3) 20_565 7_564
S2 Sn1 S2 114.59(4) . 7_564
S1 Sn1 S2 105.17(3) . 7_564
Sn1 S1 In1 0.000(8) 23_665 23_665
Sn1 S1 In1 106.88(3) 23_665 .
In1 S1 In1 106.88(3) 23_665 .
Sn1 S1 Sn1 106.88(3) 23_665 .
In1 S1 Sn1 106.88(3) 23_665 .
In1 S1 Sn1 0.000(13) . .
Sn1 S2 In1 0.000(9) . .
Sn1 S2 Sn1 108.30(3) . 10_655
In1 S2 Sn1 108.30(3) . 10_655
Sn1 S2 In1 108.30(3) . 10_655
In1 S2 In1 108.30(3) . 10_655
Sn1 S2 In1 0.000(9) 10_655 10_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 S1 2.4119(8) 20_565
In1 S2 2.4197(8) .
In1 S1 2.4229(8) .
In1 S2 2.4252(8) 7_564
Sn1 S1 2.4119(8) 20_565
Sn1 S2 2.4197(8) .
Sn1 S1 2.4229(8) .
Sn1 S2 2.4252(8) 7_564
S1 Sn1 2.4119(8) 23_665
S1 In1 2.4119(8) 23_665
S2 Sn1 2.4252(8) 10_655
S2 In1 2.4252(8) 10_655
