#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (jue 27 de sep de 2018) $
#$Revision: 211196 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/11/1521193.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_1521193
loop_
_publ_author_name
'Huster, J.'
'Bronger, W.'
_publ_section_title
;
 alpha- und beta-(Ba Cu2 X2) (X = S, Se) - Darstellung von Einkristallen
 in Kaliumchalkogenocyanat-Schmelzen
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              2033
_journal_page_last               2040
_journal_volume                  625
_journal_year                    1999
_chemical_formula_sum            'Ba Cu2 S2'
_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                   9.273
_cell_length_b                   4.053
_cell_length_c                   10.38
_cell_volume                     390.116
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Huster_ZAACAB_1999_844.cif
_cod_data_source_block           Ba1Cu2S2
_cod_original_cell_volume        390.1164
_cod_original_formula_sum        'Ba1 Cu2 S2'
_cod_database_code               1521193
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
Cu1 Cu+1 0.0563 0.25 0.111 1 0.0
S1 S-2 0.4823 0.25 0.1687 1 0.0
S2 S-2 0.159 0.75 0.0393 1 0.0
Cu2 Cu+1 0.4169 0.75 0.0446 1 0.0
Ba1 Ba+2 0.2598 0.75 0.323 1 0.0
