#------------------------------------------------------------------------------
#$Date: 2019-10-09 09:35:19 +0300 (Wed, 09 Oct 2019) $
#$Revision: 219189 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234479.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_7234479
loop_
_publ_author_name
'Yongkwan Dong'
'Lukasz Wojtas'
'Joshua Martin'
'George S. Nolas'
_publ_section_title
;
 Synthesis, Crystal Structure, and Transport Properties of Quaternary
 Tetrahedral Chalcogenides
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10436
_journal_page_last               10441
_journal_paper_doi               10.1039/C5TC01606A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'Cu2.1 Fe0.9 Sn Se4'
_chemical_formula_sum            'Cu2.1 Fe0.9 Se4 Sn'
_chemical_formula_weight         618.256
_space_group_IT_number           121
_space_group_name_Hall           'I -4 2'
_space_group_name_H-M_alt        'I -4 2 m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      121
_symmetry_space_group_name_H-M   'I -4 2 m'
_audit_creation_method           'manual editing'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.689800(33)
_cell_length_b                   5.689800(33)
_cell_length_c                   11.319720(97)
_cell_measurement_temperature    298
_cell_volume                     366.463(4)
_computing_structure_refinement  'TOPAS 4.2'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker Lynxeye PSD'
_diffrn_detector_type            Lynxeye
_diffrn_measurement_method       'reflection, flat sample, Bragg-Brentano'
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_ratio 1
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_type              'Bruker D8 Advance with DaVinci'
_exptl_absorpt_process_details
;   
 ?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.60297
_exptl_crystal_description
;
microcrystalline powder
;
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        15
_pd_meas_scan_method             step
_pd_proc_ls_background_function
;   
'Chebyshev polynomial, 1/X background function '
;
_pd_proc_ls_profile_function
;
 Fundamental parameters
;
_pd_proc_ls_prof_R_factor        0.03180
_pd_proc_ls_prof_wR_expected     0.02213
_pd_proc_ls_prof_wR_factor       0.04434
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   2.004
_refine_ls_number_parameters     16
_refine_ls_R_Fsqd_factor         0.02003
_cod_data_source_file            J-Mater-Chem-C-2015-3-10436.cif
_cod_data_source_block           1
_cod_original_cell_volume        366.4627(53)
_cod_original_sg_symbol_H-M      I-42m
_cod_original_formula_sum        'Cu2.1 Fe0.9 Sn Se4'
_cod_database_code               7234479
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, z'
'-x, y, -z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y, -x, z'
'-y, x, -z'
'-y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y, -x, -z'
'y, x, z'
'y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+1/2, z+1/2'
'x, -y, -z'
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cu1 Cu 4 0 0.5 0.25 1 2.14(27)
Cu2 Cu 2 0 0 0 0.1 0.90(26)
Fe Fe 2 0 0 0 0.9 0.90(26)
Sn Sn 2 0 0 0.5 1 2.11(17)
Se Se 8 0.23974(23) 0.23974(23) 0.12976(25) 1 1.67(18)
loop_
_diffrn_radiation_wavelength
1.534753
1.540596
1.541058
1.544410
1.544721
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