#------------------------------------------------------------------------------
#$Date: 2021-05-11 12:36:28 +0300 (Tue, 11 May 2021) $
#$Revision: 265101 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/25/1562500.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_1562500
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     'Ce3 Fe In S7'
_chemical_formula_sum            'Ce3 Fe In S7'
_chemical_formula_weight         815.45
_chemical_name_common            'cerium iron indium sulphide (3/1/1/7)'
_chemical_name_systematic        'cerium iron 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                   10.0280(8)
_cell_length_b                   10.0280(8)
_cell_length_c                   6.2720(5)
_cell_measurement_reflns_used    6485
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      2.34
_cell_volume                     546.22(8)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_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            7485
_diffrn_reflns_theta_full        33.16
_diffrn_reflns_theta_max         33.16
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    16.896
_exptl_absorpt_correction_T_max  0.5966
_exptl_absorpt_correction_T_min  0.2414
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.457
_refine_diff_density_min         -0.975
_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   0.019(14)
_refine_ls_extinction_coef       0.0055(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   1.108
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         1376
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0149
_refine_ls_R_factor_gt           0.0143
_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)+(0.0164P)²+0.1220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0333
_refine_ls_wR_factor_ref         0.0334
_reflns_number_gt                1353
_reflns_number_total             1376
_reflns_threshold_expression     I>2sĬ)
_cod_data_source_file            JSSC-2013-208-78.cif
_cod_data_source_block           Ce3FeInS7
_cod_database_code               1562500
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
Ce Ce 0.374243(17) 0.222941(17) 0.19318(4) 0.00868(5) Uani 1 1 d . . .
Fe Fe 0.0000 0.0000 0.00000(12) 0.00964(15) Uani 1 3 d S . .
In In 0.3333 0.6667 0.12123(6) 0.00989(8) Uani 1 3 d S . .
S1 S 0.09718(8) 0.23309(8) 0.25986(13) 0.00896(13) Uani 1 1 d . . .
S2 S 0.51499(9) 0.08069(9) 0.45427(12) 0.00915(13) Uani 1 1 d . . .
S3 S 0.3333 0.6667 0.5007(2) 0.0086(2) Uani 1 3 d S . .
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'
Fe Fe 0.3463 0.8444 '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'
Ce Ce -0.2486 2.6331 '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 Ce S1 151.83(2) 4_664 .
S3 Ce S2 78.32(2) 4_664 3_665
S1 Ce S2 95.79(2) . 3_665
S3 Ce S1 127.503(16) 4_664 3
S1 Ce S1 75.08(3) . 3
S2 Ce S1 136.94(2) 3_665 3
S3 Ce S2 76.93(2) 4_664 .
S1 Ce S2 130.03(2) . .
S2 Ce S2 82.15(3) 3_665 .
S1 Ce S2 73.48(2) 3 .
S3 Ce S1 88.46(3) 4_664 5_554
S1 Ce S1 79.43(2) . 5_554
S2 Ce S1 142.16(2) 3_665 5_554
S1 Ce S1 78.53(2) 3 5_554
S2 Ce S1 129.40(2) . 5_554
S3 Ce S2 75.421(18) 4_664 6_554
S1 Ce S2 76.60(2) . 6_554
S2 Ce S2 71.482(11) 3_665 6_554
S1 Ce S2 141.39(2) 3 6_554
S2 Ce S2 144.92(2) . 6_554
S1 Ce S2 70.90(2) 5_554 6_554
S3 Ce Fe 132.37(3) 4_664 .
S1 Ce Fe 47.212(17) . .
S2 Ce Fe 142.984(17) 3_665 .
S1 Ce Fe 46.982(16) 3 .
S2 Ce Fe 120.267(17) . .
S1 Ce Fe 45.207(18) 5_554 .
S2 Ce Fe 94.413(16) 6_554 .
S3 Ce In 71.52(2) 4_664 4_665
S1 Ce In 121.323(19) . 4_665
S2 Ce In 41.151(15) 3_665 4_665
S1 Ce In 108.338(17) 3 4_665
S2 Ce In 41.075(15) . 4_665
S1 Ce In 158.996(16) 5_554 4_665
S2 Ce In 108.636(15) 6_554 4_665
Fe Ce In 151.491(13) . 4_665
S1 Fe S1 88.20(3) 4_554 6_554
S1 Fe S1 88.20(3) 4_554 5_554
S1 Fe S1 88.20(3) 6_554 5_554
S1 Fe S1 93.365(15) 4_554 3
S1 Fe S1 177.81(4) 6_554 3
S1 Fe S1 93.365(15) 5_554 3
S1 Fe S1 93.365(15) 4_554 2
S1 Fe S1 93.365(15) 6_554 2
S1 Fe S1 177.81(4) 5_554 2
S1 Fe S1 85.03(3) 3 2
S1 Fe S1 177.81(4) 4_554 .
S1 Fe S1 93.365(15) 6_554 .
S1 Fe S1 93.365(15) 5_554 .
S1 Fe S1 85.03(3) 3 .
S1 Fe S1 85.03(3) 2 .
S1 Fe Ce 125.036(17) 4_554 2
S1 Fe Ce 56.862(19) 6_554 2
S1 Fe Ce 126.366(17) 5_554 2
S1 Fe Ce 120.95(3) 3 2
S1 Fe Ce 53.683(17) 2 2
S1 Fe Ce 54.974(16) . 2
S1 Fe Ce 126.366(17) 4_554 .
S1 Fe Ce 125.036(17) 6_554 .
S1 Fe Ce 56.862(19) 5_554 .
S1 Fe Ce 54.974(16) 3 .
S1 Fe Ce 120.95(3) 2 .
S1 Fe Ce 53.683(17) . .
Ce Fe Ce 108.598(13) 2 .
S1 Fe Ce 56.862(19) 4_554 3
S1 Fe Ce 126.366(17) 6_554 3
S1 Fe Ce 125.036(17) 5_554 3
S1 Fe Ce 53.683(17) 3 3
S1 Fe Ce 54.974(16) 2 3
S1 Fe Ce 120.95(3) . 3
Ce Fe Ce 108.598(13) 2 3
Ce Fe Ce 108.597(13) . 3
S3 In S2 115.365(19) . 5_564
S3 In S2 115.365(19) . 4_664
S2 In S2 102.99(2) 5_564 4_664
S3 In S2 115.365(19) . 6_554
S2 In S2 102.99(2) 5_564 6_554
S2 In S2 102.99(2) 4_664 6_554
S3 In Ce 136.309(6) . 4_664
S2 In Ce 108.31(2) 5_564 4_664
S2 In Ce 52.544(18) 4_664 4_664
S2 In Ce 50.555(18) 6_554 4_664
S3 In Ce 136.309(6) . 6_554
S2 In Ce 50.554(18) 5_564 6_554
S2 In Ce 108.31(2) 4_664 6_554
S2 In Ce 52.545(18) 6_554 6_554
Ce In Ce 73.487(9) 4_664 6_554
S3 In Ce 136.308(6) . 5_564
S2 In Ce 52.544(18) 5_564 5_564
S2 In Ce 50.555(18) 4_664 5_564
S2 In Ce 108.32(2) 6_554 5_564
Ce In Ce 73.486(9) 4_664 5_564
Ce In Ce 73.486(9) 6_554 5_564
Fe S1 Fe 75.24(2) 4 .
Fe S1 Ce 89.23(2) 4 .
Fe S1 Ce 79.10(2) . .
Fe S1 Ce 87.95(2) 4 2
Fe S1 Ce 78.04(2) . 2
Ce S1 Ce 156.94(3) . 2
Fe S1 Ce 77.93(3) 4 6
Fe S1 Ce 153.15(3) . 6
Ce S1 Ce 101.56(2) . 6
Ce S1 Ce 100.21(2) 2 6
In S2 Ce 88.29(2) 4_665 2_655
In S2 Ce 86.38(2) 4_665 .
Ce S2 Ce 99.46(2) 2_655 .
In S2 Ce 116.09(3) 4_665 5
Ce S2 Ce 151.04(3) 2_655 5
Ce S2 Ce 97.55(2) . 5
In S3 Ce 115.21(2) . 4_665
In S3 Ce 115.21(2) . 6
Ce S3 Ce 103.17(3) 4_665 6
In S3 Ce 115.21(2) . 5_565
Ce S3 Ce 103.17(3) 4_665 5_565
Ce S3 Ce 103.17(3) 6 5_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce S3 2.8348(6) 4_664
Ce S1 2.8614(7) .
Ce S2 2.8686(8) 3_665
Ce S1 2.9189(7) 3
Ce S2 2.9533(8) .
Ce S1 2.9860(9) 5_554
Ce S2 3.0694(8) 6_554
Ce Fe 3.4872(4) .
Ce In 3.7129(4) 4_665
Fe S1 2.5306(9) 4_554
Fe S1 2.5306(9) 6_554
Fe S1 2.5306(9) 5_554
Fe S1 2.6061(9) 3
Fe S1 2.6061(9) 2
Fe S1 2.6061(9) .
Fe Ce 3.4871(4) 2
Fe Ce 3.4872(4) 3
In S3 2.3798(13) .
In S2 2.4444(8) 5_564
In S2 2.4444(8) 4_664
In S2 2.4444(8) 6_554
In Ce 3.7130(4) 4_664
In Ce 3.7130(4) 6_554
In Ce 3.7130(4) 5_564
S1 Fe 2.5306(9) 4
S1 Ce 2.9189(7) 2
S1 Ce 2.9860(9) 6
S2 In 2.4444(8) 4_665
S2 Ce 2.8686(8) 2_655
S2 Ce 3.0694(8) 5
S3 Ce 2.8348(6) 4_665
S3 Ce 2.8348(6) 6
S3 Ce 2.8349(6) 5_565
