#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/25/2002534.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_2002534
loop_
_publ_author_name
'Scheikowski, M'
'Mueller-Buschbaum, Hk'
_publ_section_title              'Zur Kristallstruktur von Ba2 Zn O3'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              17
_journal_page_last               20
_journal_paper_doi               10.1002/zaac.19926120104
_journal_volume                  612
_journal_year                    1992
_chemical_formula_structural     'Ba2 Zn O3'
_chemical_formula_sum            'Ba2 O3 Zn'
_chemical_name_systematic        'Dibarium zinc oxide'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.63(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.833(5)
_cell_length_b                   11.376(6)
_cell_length_c                   12.585(5)
_cell_volume                     833.4
_refine_ls_R_factor_all          0.039
_cod_database_code               2002534
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,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+ 8 f 0.2423(3) 0.1045(2) 0.4253(1) 1. 0 d
Ba2 Ba2+ 8 f 0.2320(3) 0.7946(2) 0.3475(1) 1. 0 d
Zn1 Zn2+ 8 f 0.2709(7) 0.0014(3) 0.6646(3) 1. 0 d
O1 O2- 8 f 0.178(3) 0.325(2) 0.365(2) 1. 0 d
O2 O2- 4 e 0. 0.591(3) 0.25 1. 0 d
O3 O2- 4 e 0. 0.996(3) 0.25 1. 0 d
O4 O2- 8 f 0.274(3) 0.603(2) 0.466(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zn2+ 2.000
O2- -2.000
