#------------------------------------------------------------------------------
#$Date: 2021-05-11 11:36:28 +0200 (mar 11 de may de 2021) $
#$Revision: 265101 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/25/1562503.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_1562503
loop_
_publ_author_name
'Rudyk, Brent W.'
'Stoyko, Stanislav S.'
'Mar, Arthur'
_publ_section_title
;
 Rare-earth transition-metal indium sulphides RE3FeInS7 (RE=La--Pr),
 RE3CoInS7 (RE=La, Ce), and La3NiInS7
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              78
_journal_page_last               85
_journal_paper_doi               10.1016/j.jssc.2013.09.035
_journal_volume                  208
_journal_year                    2013
_chemical_formula_structural     'La3 Ni In S7'
_chemical_formula_sum            'In La3 Ni S7'
_chemical_formula_weight         814.68
_chemical_name_common            'lanthanum nickel indium sulphide (3/1/1/7)'
_chemical_name_systematic        'lanthanum nickel indium sulphide (3/1/1/7)'
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   10.1470(12)
_cell_length_b                   10.1470(12)
_cell_length_c                   6.2827(7)
_cell_measurement_reflns_used    6814
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      2.32
_cell_volume                     560.21(11)
_computing_cell_refinement       'Bruker SAINT 7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.68A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7709
_diffrn_reflns_theta_full        33.21
_diffrn_reflns_theta_max         33.21
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    16.110
_exptl_absorpt_correction_T_max  0.5298
_exptl_absorpt_correction_T_min  0.3439
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.306
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.035(17)
_refine_ls_extinction_coef       0.0028(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         1416
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0154
_refine_ls_R_factor_gt           0.0151
_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)+(0.0147P)²+0.8725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0353
_refine_ls_wR_factor_ref         0.0354
_reflns_number_gt                1397
_reflns_number_total             1416
_reflns_threshold_expression     I>2sĬ)
_cod_data_source_file            JSSC-2013-208-78.cif
_cod_data_source_block           La3NiInS7
_cod_database_code               1562503
loop_
_symmetry_equiv_pos_as_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'
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
La La 0.374194(18) 0.224425(19) 0.19780(4) 0.01026(5) Uani 1 1 d . . .
Ni Ni 0.0000 0.0000 0.00000(13) 0.01085(17) Uani 1 3 d S . .
In In 0.3333 0.6667 0.12452(6) 0.01023(8) Uani 1 3 d S . .
S1 S 0.09695(9) 0.23509(11) 0.25943(17) 0.01773(18) Uani 1 1 d . . .
S2 S 0.51473(9) 0.08217(9) 0.45972(13) 0.01076(14) Uani 1 1 d . . .
S3 S 0.3333 0.6667 0.5042(2) 0.0089(2) Uani 1 3 d S . .
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
La 0.00693(7) 0.00935(7) 0.01394(8) 0.00166(8) 0.00046(7) 0.00365(5)
Ni 0.00281(15) 0.00281(15) 0.0269(5) 0.000 0.000 0.00141(8)
In 0.01153(11) 0.01153(11) 0.00763(15) 0.000 0.000 0.00577(5)
S1 0.0095(3) 0.0211(4) 0.0241(4) -0.0089(3) -0.0009(3) 0.0088(3)
S2 0.0106(3) 0.0097(3) 0.0098(3) 0.0010(3) 0.0011(3) 0.0034(3)
S3 0.0089(3) 0.0089(3) 0.0089(6) 0.000 0.000 0.00446(17)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
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
S3 La S2 77.95(3) 4_664 3_665
S3 La S1 151.63(3) 4_664 .
S2 La S1 96.69(3) 3_665 .
S3 La S1 126.37(2) 4_664 3
S2 La S1 137.79(3) 3_665 3
S1 La S1 75.92(4) . 3
S3 La S2 76.54(2) 4_664 .
S2 La S2 81.92(3) 3_665 .
S1 La S2 130.80(3) . .
S1 La S2 73.32(2) 3 .
S3 La S1 88.20(3) 4_664 5_554
S2 La S1 142.12(2) 3_665 5_554
S1 La S1 79.08(3) . 5_554
S1 La S1 78.21(2) 3 5_554
S2 La S1 129.12(2) . 5_554
S3 La S2 76.050(19) 4_664 6_554
S2 La S2 71.551(14) 3_665 6_554
S1 La S2 75.84(3) . 6_554
S1 La S2 141.33(2) 3 6_554
S2 La S2 145.09(2) . 6_554
S1 La S2 70.93(2) 5_554 6_554
S3 La Ni 132.08(3) 4_664 .
S2 La Ni 143.864(18) 3_665 .
S1 La Ni 47.18(2) . .
S1 La Ni 46.963(19) 3 .
S2 La Ni 120.126(18) . .
S1 La Ni 45.29(2) 5_554 .
S2 La Ni 94.369(17) 6_554 .
S3 La In 70.99(3) 4_664 4_665
S2 La In 41.043(17) 3_665 4_665
S1 La In 122.44(2) . 4_665
S1 La In 108.59(2) 3 4_665
S2 La In 40.961(16) . 4_665
S1 La In 158.20(2) 5_554 4_665
S2 La In 108.713(16) 6_554 4_665
Ni La In 151.866(14) . 4_665
S1 Ni S1 88.88(4) 4_554 6_554
S1 Ni S1 88.88(4) 4_554 5_554
S1 Ni S1 88.88(4) 6_554 5_554
S1 Ni S1 92.602(19) 4_554 3
S1 Ni S1 177.92(5) 6_554 3
S1 Ni S1 92.602(19) 5_554 3
S1 Ni S1 92.602(19) 4_554 2
S1 Ni S1 92.602(19) 6_554 2
S1 Ni S1 177.92(5) 5_554 2
S1 Ni S1 85.88(4) 3 2
S1 Ni S1 177.92(5) 4_554 .
S1 Ni S1 92.602(19) 6_554 .
S1 Ni S1 92.602(19) 5_554 .
S1 Ni S1 85.88(4) 3 .
S1 Ni S1 85.88(4) 2 .
S1 Ni La 56.64(2) 4_554 3
S1 Ni La 126.467(19) 6_554 3
S1 Ni La 125.182(19) 5_554 3
S1 Ni La 53.555(19) 3 3
S1 Ni La 54.805(19) 2 3
S1 Ni La 121.29(4) . 3
S1 Ni La 126.468(19) 4_554 .
S1 Ni La 125.182(19) 6_554 .
S1 Ni La 56.64(2) 5_554 .
S1 Ni La 54.806(19) 3 .
S1 Ni La 121.29(4) 2 .
S1 Ni La 53.554(19) . .
La Ni La 108.342(14) 3 .
S1 Ni La 125.181(19) 4_554 2
S1 Ni La 56.63(2) 6_554 2
S1 Ni La 126.467(19) 5_554 2
S1 Ni La 121.29(4) 3 2
S1 Ni La 53.555(19) 2 2
S1 Ni La 54.806(19) . 2
La Ni La 108.341(14) 3 2
La Ni La 108.342(14) . 2
S3 In S2 114.97(2) . 5_564
S3 In S2 114.97(2) . 4_664
S2 In S2 103.45(3) 5_564 4_664
S3 In S2 114.97(2) . 6_554
S2 In S2 103.45(3) 5_564 6_554
S2 In S2 103.45(3) 4_664 6_554
S3 In La 135.902(7) . 5_564
S2 In La 52.81(2) 5_564 5_564
S2 In La 50.76(2) 4_664 5_564
S2 In La 109.11(2) 6_554 5_564
S3 In La 135.901(7) . 6_554
S2 In La 50.76(2) 5_564 6_554
S2 In La 109.11(2) 4_664 6_554
S2 In La 52.81(2) 6_554 6_554
La In La 74.122(11) 5_564 6_554
S3 In La 135.901(7) . 4_664
S2 In La 109.11(2) 5_564 4_664
S2 In La 52.81(2) 4_664 4_664
S2 In La 50.76(2) 6_554 4_664
La In La 74.122(11) 5_564 4_664
La In La 74.121(11) 6_554 4_664
Ni S1 Ni 74.18(3) 4 .
Ni S1 La 88.40(3) 4 .
Ni S1 La 79.26(2) . .
Ni S1 La 87.18(3) 4 2
Ni S1 La 78.23(2) . 2
La S1 La 157.42(4) . 2
Ni S1 La 78.07(3) 4 6
Ni S1 La 152.24(4) . 6
La S1 La 101.00(3) . 6
La S1 La 99.71(3) 2 6
In S2 La 88.20(3) 4_665 2_655
In S2 La 86.23(3) 4_665 .
La S2 La 100.00(3) 2_655 .
In S2 La 116.89(3) 4_665 5
La S2 La 150.22(3) 2_655 5
La S2 La 97.56(2) . 5
In S3 La 115.09(2) . 5_565
In S3 La 115.08(2) . 6
La S3 La 103.32(3) 5_565 6
In S3 La 115.08(2) . 4_665
La S3 La 103.32(3) 5_565 4_665
La S3 La 103.32(3) 6 4_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La S3 2.8684(7) 4_664
La S2 2.8928(9) 3_665
La S1 2.8948(9) .
La S1 2.9514(9) 3
La S2 2.9804(9) .
La S1 3.0181(11) 5_554
La S2 3.0856(9) 6_554
La Ni 3.5356(5) .
La In 3.7331(5) 4_665
Ni S1 2.5683(12) 4_554
Ni S1 2.5683(12) 6_554
Ni S1 2.5683(12) 5_554
Ni S1 2.6397(11) 3
Ni S1 2.6397(11) 2
Ni S1 2.6397(11) .
Ni La 3.5356(5) 3
Ni La 3.5356(5) 2
In S3 2.3856(14) .
In S2 2.4525(9) 5_564
In S2 2.4525(9) 4_664
In S2 2.4525(9) 6_554
In La 3.7331(5) 5_564
In La 3.7332(5) 6_554
In La 3.7332(5) 4_664
S1 Ni 2.5683(12) 4
S1 La 2.9514(9) 2
S1 La 3.0180(11) 6
S2 In 2.4526(9) 4_665
S2 La 2.8928(9) 2_655
S2 La 3.0856(9) 5
S3 La 2.8684(7) 5_565
S3 La 2.8684(7) 6
S3 La 2.8685(7) 4_665
