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#$Date: 2021-04-07 09:20:06 +0200 (Wed 07 de Apr de 2021) $
#$Revision: 263939 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/15/1561529.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_1561529
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            'In Na S4 Sn'
_chemical_formula_weight         384.78
_space_group_IT_number           175
_space_group_name_Hall           '-P 6'
_space_group_name_H-M_alt        'P 6/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/m'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   3.7273(6)
_cell_length_b                   3.7273(6)
_cell_length_c                   8.5600(16)
_cell_measurement_reflns_used    242
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.58
_cell_measurement_theta_min      2.38
_cell_volume                     102.99(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            494
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    6.789
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Bruker,2004)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             87
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.252
_refine_diff_density_min         -3.816
_refine_diff_density_rms         0.451
_refine_ls_extinction_coef       0.0001
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.428
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         89
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.428
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0559
_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)+(0.1031P)²+0.4918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                88
_reflns_number_total             89
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-238-291.cif
_cod_data_source_block           NaInSnS4-6
_cod_original_sg_symbol_Hall     -P6
_cod_original_sg_symbol_H-M      P6/m
_cod_database_code               1561529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x-y, z'
'y, -x+y, z'
'-x+y, -x, z'
'x-y, x, z'
'-x, -y, -z'
'x, y, -z'
'y, -x+y, -z'
'-y, x-y, -z'
'x-y, x, -z'
'-x+y, -x, -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
Na1 Na 0.0000 0.0000 0.5000 0.12(3) Uiso 0.50 12 d SP . .
In1 In 0.0000 0.0000 0.0000 0.0131(10) Uani 0.50 12 d SP . 1
Sn1 Sn 0.0000 0.0000 0.0000 0.0131(10) Uani 0.50 12 d SP . 2
S1 S -0.3333 0.3333 0.1676(11) 0.0138(18) Uani 0.50 3 d SP . .
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
In1 0.0107(11) 0.0107(11) 0.0177(16) 0.000 0.000 0.0054(6)
Sn1 0.0107(11) 0.0107(11) 0.0177(16) 0.000 0.000 0.0054(6)
S1 0.014(3) 0.014(3) 0.012(4) 0.000 0.000 0.0072(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0360 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
Na1 Na1 Na1 180.0 1_665 1_445
Na1 Na1 Na1 120.0 1_665 1_545
Na1 Na1 Na1 60.0 1_445 1_545
Na1 Na1 Na1 120.0 1_665 1_455
Na1 Na1 Na1 60.0 1_445 1_455
Na1 Na1 Na1 120.0 1_545 1_455
Na1 Na1 Na1 60.0 1_665 1_655
Na1 Na1 Na1 120.0 1_445 1_655
Na1 Na1 Na1 60.0 1_545 1_655
Na1 Na1 Na1 180.0 1_455 1_655
Na1 Na1 Na1 60.0 1_665 1_565
Na1 Na1 Na1 120.0 1_445 1_565
Na1 Na1 Na1 180.0 1_545 1_565
Na1 Na1 Na1 60.0 1_455 1_565
Na1 Na1 Na1 120.0 1_655 1_565
S1 In1 S1 180.0(3) 8 2
S1 In1 S1 112.6(3) 8 7
S1 In1 S1 67.4(3) 2 7
S1 In1 S1 92.2(2) 8 8_545
S1 In1 S1 87.8(2) 2 8_545
S1 In1 S1 49.17(10) 7 8_545
S1 In1 S1 49.17(10) 8 7_455
S1 In1 S1 130.83(10) 2 7_455
S1 In1 S1 92.2(2) 7 7_455
S1 In1 S1 49.17(10) 8_545 7_455
S1 In1 S1 130.83(10) 8 1_655
S1 In1 S1 49.17(10) 2 1_655
S1 In1 S1 87.8(2) 7 1_655
S1 In1 S1 130.83(10) 8_545 1_655
S1 In1 S1 180.0(3) 7_455 1_655
S1 In1 S1 87.8(2) 8 2_565
S1 In1 S1 92.2(2) 2 2_565
S1 In1 S1 130.83(10) 7 2_565
S1 In1 S1 180.0(3) 8_545 2_565
S1 In1 S1 130.83(10) 7_455 2_565
S1 In1 S1 49.17(10) 1_655 2_565
S1 In1 S1 67.4(3) 8 .
S1 In1 S1 112.6(3) 2 .
S1 In1 S1 180.0(3) 7 .
S1 In1 S1 130.83(10) 8_545 .
S1 In1 S1 87.8(2) 7_455 .
S1 In1 S1 92.2(2) 1_655 .
S1 In1 S1 49.17(10) 2_565 .
S1 In1 S1 92.2(2) 8 8_655
S1 In1 S1 87.8(2) 2 8_655
S1 In1 S1 49.17(10) 7 8_655
S1 In1 S1 92.2(2) 8_545 8_655
S1 In1 S1 112.6(3) 7_455 8_655
S1 In1 S1 67.4(3) 1_655 8_655
S1 In1 S1 87.8(2) 2_565 8_655
S1 In1 S1 130.83(10) . 8_655
S1 In1 S1 87.8(2) 8 2_455
S1 In1 S1 92.2(2) 2 2_455
S1 In1 S1 130.83(10) 7 2_455
S1 In1 S1 87.8(2) 8_545 2_455
S1 In1 S1 67.4(3) 7_455 2_455
S1 In1 S1 112.6(3) 1_655 2_455
S1 In1 S1 92.2(2) 2_565 2_455
S1 In1 S1 49.17(10) . 2_455
S1 In1 S1 180.0(3) 8_655 2_455
S1 In1 S1 49.17(10) 8 7_565
S1 In1 S1 130.83(10) 2 7_565
S1 In1 S1 92.2(2) 7 7_565
S1 In1 S1 112.6(3) 8_545 7_565
S1 In1 S1 92.2(2) 7_455 7_565
S1 In1 S1 87.8(2) 1_655 7_565
S1 In1 S1 67.4(3) 2_565 7_565
S1 In1 S1 87.8(2) . 7_565
S1 In1 S1 49.17(10) 8_655 7_565
S1 In1 S1 130.83(10) 2_455 7_565
S1 In1 S1 130.83(10) 8 1_545
S1 In1 S1 49.17(10) 2 1_545
S1 In1 S1 87.8(2) 7 1_545
S1 In1 S1 67.4(3) 8_545 1_545
S1 In1 S1 87.8(2) 7_455 1_545
S1 In1 S1 92.2(2) 1_655 1_545
S1 In1 S1 112.6(3) 2_565 1_545
S1 In1 S1 92.2(2) . 1_545
S1 In1 S1 130.83(10) 8_655 1_545
S1 In1 S1 49.17(10) 2_455 1_545
S1 In1 S1 180.0(3) 7_565 1_545
S1 S1 S1 120.000(1) 2_565 2_455
S1 S1 S1 120.000(1) 2_565 2_465
S1 S1 S1 120.0 2_455 2_465
S1 S1 In1 65.42(5) 2_565 .
S1 S1 In1 65.42(5) 2_455 .
S1 S1 In1 146.31(17) 2_465 .
S1 S1 In1 146.31(17) 2_565 1_455
S1 S1 In1 65.42(5) 2_455 1_455
S1 S1 In1 65.42(5) 2_465 1_455
In1 S1 In1 92.2(2) . 1_455
S1 S1 Sn1 146.31(17) 2_565 1_455
S1 S1 Sn1 65.42(5) 2_455 1_455
S1 S1 Sn1 65.42(5) 2_465 1_455
In1 S1 Sn1 92.2(2) . 1_455
In1 S1 Sn1 0.0 1_455 1_455
S1 S1 In1 65.42(5) 2_565 1_565
S1 S1 In1 146.31(17) 2_455 1_565
S1 S1 In1 65.42(5) 2_465 1_565
In1 S1 In1 92.2(2) . 1_565
In1 S1 In1 92.2(2) 1_455 1_565
Sn1 S1 In1 92.2(2) 1_455 1_565
S1 S1 Sn1 65.42(5) 2_565 1_565
S1 S1 Sn1 146.31(17) 2_455 1_565
S1 S1 Sn1 65.42(5) 2_465 1_565
In1 S1 Sn1 92.2(2) . 1_565
In1 S1 Sn1 92.2(2) 1_455 1_565
Sn1 S1 Sn1 92.2(2) 1_455 1_565
In1 S1 Sn1 0.0 1_565 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 Na1 3.7273(6) 1_665
Na1 Na1 3.7273(6) 1_445
Na1 Na1 3.7273(6) 1_545
Na1 Na1 3.7273(6) 1_455
Na1 Na1 3.7273(6) 1_655
Na1 Na1 3.7273(6) 1_565
In1 S1 2.586(5) 8
In1 S1 2.586(5) 2
In1 S1 2.586(5) 7
In1 S1 2.586(5) 8_545
In1 S1 2.586(5) 7_455
In1 S1 2.586(5) 1_655
In1 S1 2.586(5) 2_565
In1 S1 2.586(5) .
In1 S1 2.586(5) 8_655
In1 S1 2.586(5) 2_455
In1 S1 2.586(5) 7_565
In1 S1 2.586(5) 1_545
S1 S1 2.1520(3) 2_565
S1 S1 2.1520(3) 2_455
S1 S1 2.1520(3) 2_465
S1 In1 2.586(5) 1_455
S1 Sn1 2.586(5) 1_455
S1 In1 2.586(5) 1_565
S1 Sn1 2.586(5) 1_565
