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#$Date: 2015-07-11 22:15:41 +0300 (Sat, 11 Jul 2015) $
#$Revision: 145756 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/36/4343676.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_4343676
loop_
_publ_author_name
'Mathey, Y.'
'Michalowicz, A.'
'Toffoli, P.'
'Vlaic, G.'
_publ_section_title
;
 Resolution of a structural disorder through apparently inconsistent x-ray
 diffraction and EXAFS data: structure of the new layered system manganese
 copper phosphorus sulfide (Mn1-xCu2x)PS3 (x = 0.13)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              897
_journal_page_last               902
_journal_volume                  23
_journal_year                    1984
_chemical_formula_sum            'Cu0.96 Mn3.4 P4 S12'
_chemical_name_systematic        '(Cu Mn3 (P S3)4)1.4'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 122.09
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.09
_cell_length_b                   10.5398
_cell_length_c                   7.688
_cell_volume                     418.077
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Mathey_INOCAJ_1984_56.cif
_cod_data_source_block           Cu0.96Mn3.4P4S12
_cod_original_cell_volume        418.0772
_cod_database_code               4343676
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z
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
S2 S 0.9894 0.1601 0.7468 1 0.0
Mn1 Mn 0 0.3327 0 0.85 0.0
Cu1 Cu 0.3431 0.1671 0.7695 0.12 0.0
S1 S 0.511 0 0.7496 1 0.0
P1 P 0.8863 0 0.8314 1 0.0
