#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/21/2002171.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_2002171
loop_
_publ_author_name
'Kipka, R'
'Mueller-Buschbaum, Hk'
_publ_section_title              'Zur Kenntnis von Ba3 Cu2 O4 Cl2'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              231
_journal_page_last               236
_journal_paper_doi               10.1002/zaac.19764220306
_journal_volume                  422
_journal_year                    1976
_chemical_formula_structural     'Ba3 Cu2 O4 Cl2'
_chemical_formula_sum            'Ba3 Cl2 Cu2 O4'
_chemical_name_systematic        'Tribarium dicopper tetraoxide dichloride'
_space_group_IT_number           51
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      51
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.553
_cell_length_b                   6.
_cell_length_c                   10.563
_cell_volume                     415.3
_exptl_crystal_density_meas      5.35
_refine_ls_R_factor_all          0.086
_cod_database_code               2002171
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2-x,y,z
1/2+x,y,-z
-x,-y,-z
x,-y,z
1/2+x,-y,-z
1/2-x,-y,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+ 2 f 0.25 0.5 0.445 1. 0 d
Ba2 Ba2+ 2 e 0.25 0. 0.211 1. 0 d
Ba3 Ba2+ 2 f 0.75 0.5 0.204 1. 0 d
Cu1 Cu2+ 2 c 0. 0. 0.5 1. 0 d
Cu2 Cu2+ 2 e 0.75 0. 0.33 1. 0 d
Cl1 Cl1- 2 e 0.75 0. 0.087 1. 0 d
Cl2 Cl1- 2 f 0.25 0.5 0.115 1. 0 d
O1 O2- 8 l 0.969 0.22 0.362 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu2+ 2.000
Cl1- -1.000
O2- -2.000
