#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/24/2002477.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_2002477
loop_
_publ_author_name
'Boehlke, A'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ba2 Cu O2 I: Eine Verbindung mit neuem Strukturtyp und ein Beitrag
ueber Ba2 Cu O2 Br mit Ba2 Cu O2 Cl-Struktur
;
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              311
_journal_page_last               317
_journal_paper_doi               10.1016/0022-5088(90)90066-S
_journal_volume                  158
_journal_year                    1990
_chemical_formula_structural     'Ba2 Cu O2 I'
_chemical_formula_sum            'Ba2 Cu I O2'
_chemical_name_systematic        'Dibarium copper(I) dioxide iodide'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.290(24)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.040(3)
_cell_length_b                   4.370(1)
_cell_length_c                   13.980(5)
_cell_volume                     674.3
_refine_ls_R_factor_all          0.055
_cod_database_code               2002477
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-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 e 0.5819(5) 0.25 0.4054(4) 1. 0 d
Ba2 Ba2+ 2 e 0.1703(4) 0.25 0.8556(3) 1. 0 d
Ba3 Ba2+ 2 e 0.0892(4) 0.25 0.3199(3) 1. 0 d
Ba4 Ba2+ 2 e 0.7010(4) 0.25 0.8957(3) 1. 0 d
Cu1 Cu1+ 2 e 0.6680(8) 0.25 0.6546(7) 1. 0 d
Cu2 Cu1+ 2 e 0.0646(9) 0.25 0.0904(7) 1. 0 d
I1 I1- 2 e 0.5627(6) 0.25 0.1438(4) 1. 0 d
I2 I1- 2 e 0.1522(5) 0.25 0.5854(4) 1. 0 d
O1 O2- 2 e 0.532(3) 0.25 0.576(3) 1. 0 d
O2 O2- 2 e 0.943(4) 0.25 0.175(3) 1. 0 d
O3 O2- 2 e 0.808(4) 0.25 0.730(4) 1. 0 d
O4 O2- 2 e 0.209(4) 0.25 0.033(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu1+ 1.000
I1- -1.000
O2- -2.000
