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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/11/1521138.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_1521138
loop_
_publ_author_name
'Haznar, A.'
'Studenyak, I.P.'
'Pietraszko, A.'
_publ_section_title
;
 X-ray study of the superionic phase transition in Cu6 P S5 Br
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              31
_journal_page_last               36
_journal_volume                  119
_journal_year                    1999
_chemical_formula_sum            'Br0.98 Cu6 P S4.98'
_chemical_name_systematic        'Cu6 P S4.98 Br0.98'
_space_group_IT_number           216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.73
_cell_length_b                   9.73
_cell_length_c                   9.73
_cell_volume                     921.167
_citation_journal_id_ASTM        SSIOD3
_cod_data_source_file            Haznar_SSIOD3_1999_752.cif
_cod_data_source_block           Br0.98Cu6P1S4.98
_cod_original_cell_volume        921.1672
_cod_original_formula_sum        'Br0.98 Cu6 P1 S4.98'
_cod_database_code               1521138
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
z,x,y
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x+1/2,z+1/2,y
y+1/2,z+1/2,x
y+1/2,-z+1/2,-x
-z+1/2,-y+1/2,x
-y+1/2,z+1/2,-x
z+1/2,y+1/2,x
-y+1/2,-z+1/2,x
-z+1/2,y+1/2,-x
z+1/2,-y+1/2,-x
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-2 0.62161 0.62161 0.62161 1 0.0
Cu2 Cu+1 0.01798 0.31182 0.31182 0.1525 0.0
P1 P+5 0.5 0.5 0.5 1 0.0
Cu1 Cu+1 0.02329 0.25 0.25 0.695 0.0
S1 S-2 0.25 0.25 0.25 0.98 0.0
Br1 Br-1 0 0 0 0.98 0.0
