#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/28/2002886.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_2002886
loop_
_publ_author_name
'Kipka, R'
'Mueller-Buschbaum, H'
_publ_section_title
;
Zur Kenntnis von Ba2 Cu3 O4 Br2, mit einem Beitrag zum Mischkristall
Ba2 Cu3 O4 Cl Br
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              1
_journal_page_last               4
_journal_paper_doi               10.1002/zaac.19764240102
_journal_volume                  424
_journal_year                    1976
_chemical_formula_structural     'Ba2 (Cu3 O4 Cl Br)'
_chemical_formula_sum            'Ba2 Br Cl Cu3 O4'
_chemical_name_systematic        'Dibarium tetraoxochlorobromotricuprate'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.526
_cell_length_b                   5.526
_cell_length_c                   14.192
_cell_volume                     433.4
_exptl_crystal_density_meas      4.93
_refine_ls_R_factor_all          0.085
_cod_database_code               2002886
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 e 0. 0. 0.369(4) 1. 0 d
Cu1 Cu2+ 4 c 0. 0.5 0. 1. 0 d
Cu2 Cu2+ 2 a 0. 0. 0. 1. 0 d
Cl1 Cl1- 4 d 0. 0.5 0.25 0.5 0 d
Br1 Br1- 4 d 0. 0.5 0.25 0.5 0 d
O1 O2- 8 h 0.25 0.25 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu2+ 2.000
Cl1- -1.000
Br1- -1.000
O2- -2.000
