#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/26/2002619.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_2002619
loop_
_publ_author_name
'Boje, J'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Synthese und Kristallstruktur von Ca Bi V O5
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              521
_journal_page_last               524
_journal_paper_doi               10.1002/zaac.19936190315
_journal_volume                  619
_journal_year                    1993
_chemical_formula_structural     'Ca Bi (V O5)'
_chemical_formula_sum            'Bi Ca O5 V'
_chemical_name_systematic        'Calcium bismuth vanadate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.2022(25)
_cell_length_b                   5.4283(15)
_cell_length_c                   15.5605(19)
_cell_volume                     946.2
_refine_ls_R_factor_all          0.062
_cod_database_code               2002619
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,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
Ca1 Ca2+ 8 c 0.1402(3) 0.0067(5) 0.4461(2) 1. 0 d
Bi1 Bi3+ 8 c 0.1535(1) 0.0407(1) 0.7662 1. 0 d
V1 V5+ 8 c 0.9040(2) 0.9878(5) 0.9019(2) 1. 0 d
O1 O2- 8 c 0.524(1) 0.167(2) 0.623(1) 1. 0 d
O2 O2- 8 c 0.270(1) 0.252(2) 0.844(1) 1. 0 d
O3 O2- 8 c 0.175(1) 0.455(2) 0.694(1) 1. 0 d
O4 O2- 8 c 0.315(1) 0.122(2) 0.523(1) 1. 0 d
O5 O2- 8 c 0.048(1) 0.296(2) 0.069(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Bi3+ 3.000
V5+ 5.000
O2- -2.000
