#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/41/8104122.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_8104122
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 S4 Sb'
_chemical_name_systematic        'Cu3 (Sb S4)'
_space_group_IT_number           121
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3911
_cell_length_b                   5.3911
_cell_length_c                   10.7633
_cell_volume                     312.824
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Pfitzner_ZEKRDZ_2002_466.cif
_cod_data_source_block           Cu3S4Sb1
_cod_original_cell_volume        312.8241
_cod_original_formula_sum        'Cu3 S4 Sb1'
_cod_database_code               8104122
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x,-z
-x,-y,z
-y,x,-z
x,-y,-z
-y,-x,z
-x,y,-z
y,x,z
x+1/2,y+1/2,z+1/2
y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-y+1/2,x+1/2,-z+1/2
x+1/2,-y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
y+1/2,x+1/2,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
S1 S-2 0.24577 0.24577 0.37108 1 0.0
Sb1 Sb+5 0 0 0 1 0.0
Cu1 Cu+1 0 0.5 0.75 1 0.0
Cu2 Cu+1 0 0 0.5 1 0.0
