#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/25/2002524.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_2002524
loop_
_publ_author_name
'Vogt, R'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Zur Kenntnis von (Ba0.5 Sr0.5) Cu2 V2 O8 und Ba (Cu Mg) V2 O8
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              149
_journal_page_last               154
_journal_paper_doi               10.1002/zaac.19916020116
_journal_volume                  602
_journal_year                    1991
_chemical_formula_structural     '(Ba0.5 Sr0.5) Cu2 (V O4)2'
_chemical_formula_sum            'Ba0.5 Cu2 O8 Sr0.5 V2'
_chemical_name_systematic
;
Barium strontium copper vanadate (0.5/0.5/2/2)
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.6501(29)
_cell_length_b                   12.6501(29)
_cell_length_c                   8.1796(17)
_cell_volume                     1308.9
_refine_ls_R_factor_all          0.041
_cod_original_formula_sum        'Ba.5 Cu2 O8 Sr.5 V2'
_cod_database_code               2002524
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/4-z
-x,-y,z
x,1/2-y,1/4-z
-y,x,-z
y,1/2+x,1/4+z
y,-x,-z
-y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,y,3/4-z
1/2-x,1/2-y,1/2+z
1/2+x,-y,3/4-z
1/2-y,1/2+x,1/2-z
1/2+y,x,3/4+z
1/2+y,1/2-x,1/2-z
1/2-y,-x,3/4+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+ 4 b 0.5 0.5 0. 0.5 0 d
Sr1 Sr2+ 4 b 0.5 0.5 0. 0.5 0 d
Ba2 Ba2+ 4 a 0.5 0.5 0.5 0.5 0 d
Sr2 Sr2+ 4 a 0.5 0.5 0.5 0.5 0 d
Cu1 Cu2+ 16 e 0.6745(2) 0.3400(1) 0.2450(5) 1. 0 d
V1 V5+ 8 d 0.25 0.5583(3) 0.875 1. 0 d
V2 V5+ 8 d 0.75 0.5959(3) 0.375 1. 0 d
O1 O2- 16 e 0.8311(9) 0.324(1) 0.2676(16) 1. 0 d
O2 O2- 16 e 0.3382(13) 0.4821(10) 0.2794(22) 1. 0 d
O3 O2- 16 e 0.1348(10) 0.1802(10) 0.4930(22) 1. 0 d
O4 O2- 16 e 0.3414(12) 0.0201(9) 0.4737(21) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Sr2+ 2.000
Cu2+ 2.000
V5+ 5.000
O2- -2.000
