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#$Date: 2016-02-13 19:28:24 +0000 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/41/8104123.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_8104123
loop_
_publ_author_name
'Pfitzner, A.'
'Reiser, S.'
_publ_section_title
;
 Refinement of the crystal structures of Cu3 P S4 and Cu3 Sb S4 and a
 comment on normal tetrahedral structures
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              51
_journal_page_last               54
_journal_volume                  217
_journal_year                    2002
_chemical_formula_sum            'Cu3 P S4'
_chemical_name_systematic        'Cu3 (P S4)'
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2817
_cell_length_b                   6.3387
_cell_length_c                   6.0746
_cell_volume                     280.382
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Pfitzner_ZEKRDZ_2002_467.cif
_cod_data_source_block           Cu3P1S4
_cod_original_cell_volume        280.3824
_cod_original_formula_sum        'Cu3 P1 S4'
_cod_database_code               8104123
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
-x,y,z
x+1/2,-y,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_occupancy
_atom_site_U_iso_or_equiv
Cu2 Cu+1 0.74561 0.17836 0.0873 1 0.0
P1 P+5 0 0.32341 0.5999 1 0.0
Cu1 Cu+1 0 0.64755 0.09834 1 0.0
S1 S-2 0 0.31751 0.2584 1 0.0
S2 S-2 0 0.6281 0.7176 1 0.0
S3 S-2 0.73302 0.832 0.2102 1 0.0