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#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/75/1527567.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_1527567
loop_
_publ_author_name
'Iglesias, J.E.'
'Pachali, K.E.'
'Steinfink, H.'
_publ_section_title
;
 The crystal structures and phase transition of alpha and beta Ba Cu4 S3
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1247
_journal_page_last               1258
_journal_volume                  7
_journal_year                    1972
_chemical_formula_sum            'Ba Cu4 S3'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7686
_cell_length_b                   4.0348
_cell_length_c                   13.2805
_cell_volume                     577.026
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Iglesias_MRBUAC_1972_1268.cif
_cod_data_source_block           Ba1Cu4S3
_cod_original_cell_volume        577.0264
_cod_original_formula_sum        'Ba1 Cu4 S3'
_cod_database_code               1527567
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-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
Cu2 Cu+1 0.322 0.75 0.2509 1 0.0
S1 S-2 0.0344 0.75 0.1112 1 0.0
Ba1 Ba+2 0.2245 0.25 0.0197 1 0.0
Cu3 Cu+1 0.0848 0.75 0.2746 1 0.0
S3 S-2 0.234 0.25 0.3253 1 0.0
Cu4 Cu+1 0.0338 0.25 0.4005 1 0.0
S2 S-2 0.4263 0.75 0.1013 1 0.0
Cu1 Cu+1 0.4497 0.25 0.3469 1 0.0
