#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/22/2002295.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_2002295
loop_
_publ_author_name
'de Beaulieu, D C'
'Mueller-Buschbaum, Hk'
_publ_section_title              'Synthese und Kristallstruktur von Ba V O2.5'
_journal_name_full
;
Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften
(109,1978-)
;
_journal_page_first              415
_journal_page_last               420
_journal_volume                  113
_journal_year                    1982
_chemical_formula_structural     'Ba V O2.5'
_chemical_formula_sum            'Ba O2.5 V'
_chemical_name_systematic        'Barium vanadium oxide (1/1/2.5)'
_space_group_IT_number           156
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      156
_symmetry_space_group_name_Hall  'P 3 -2"'
_symmetry_space_group_name_H-M   'P 3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            5
_cell_length_a                   5.718
_cell_length_b                   5.718
_cell_length_c                   11.613
_cell_volume                     328.8
_refine_ls_R_factor_all          0.063
_cod_database_code               2002295
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-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+ 1 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 1 b 0.3333 0.6667 0.7848(7) 1. 0 d
Ba3 Ba2+ 1 b 0.3333 0.6667 0.4085(10) 1. 0 d
Ba4 Ba2+ 1 c 0.6667 0.3333 0.2191(7) 1. 0 d
Ba5 Ba2+ 1 c 0.6667 0.3333 0.5864(8) 1. 0 d
V1 V3+ 1 a 0. 0. 0.4949(12) 1. 0 d
V2 V3+ 1 b 0.3333 0.6667 0.0862(8) 1. 0 d
V3 V3+ 1 a 0. 0. 0.6938(12) 1. 0 d
V4 V3+ 1 a 0. 0. 0.2753(9) 1. 0 d
V5 V3+ 1 c 0.6667 0.3333 0.8726(10) 1. 0 d
O1 O2- 3 d 0.5070(7) 0.0140(14) 0.0010(25) 0.833 0 d
O2 O2- 3 d 0.1620(39) 0.3240(77) 0.1890(25) 0.833 0 d
O3 O2- 3 d 0.1510(19) 0.3020(38) 0.5990(16) 0.833 0 d
O4 O2- 3 d 0.8350(23) 0.6700(23) 0.7990(16) 0.833 0 d
O5 O2- 3 d 0.8420(57) 0.6840(28) 0.3930(24) 0.833 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
V3+ 3.000
O2- -2.000
