#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/27/2002753.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_2002753
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Muenchau, S'
_publ_section_title
;
Zur Kentnis eines Alkali-Erdalkalimetall-Cadmium-Oxovanadats: K Ba Cd2
(V O4) (V2 O7)
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              622
_journal_page_last               626
_journal_paper_doi               10.1002/zaac.19966220408
_journal_volume                  622
_journal_year                    1996
_chemical_formula_structural     'Ba Cd2 K (V O4) (V2 O7)'
_chemical_formula_sum            'Ba Cd2 K O11 V3'
_chemical_name_systematic
;
Barium dicadmium potassium vanadate divanadate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.359(3)
_cell_length_b                   6.986(2)
_cell_length_c                   15.331(3)
_cell_volume                     1105.6
_refine_ls_R_factor_all          0.1072
_cod_database_code               2002753
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-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+ 4 e 0.81614(3) 0.04266(4) 0.53776(2) 0.8 0 d
K1 K1+ 4 e 0.81614(3) 0.04266(4) 0.53776(2) 0.2 0 d
Ba2 Ba2+ 4 e 0.63070(6) -0.94035(9) 0.15343(4) 0.2 0 d
K2 K1+ 4 e 0.63070(6) -0.94035(9) 0.15343(4) 0.8 0 d
Cd1 Cd2+ 4 e 0.53465(3) 0.32983(4) 0.42295(2) 1. 0 d
Cd2 Cd2+ 4 e 0.21419(3) -0.27313(4) 0.24316(2) 1. 0 d
V1 V5+ 4 e 0.51957(6) -0.15643(9) 0.36281(4) 1. 0 d
V2 V5+ 4 e 0.54531(6) -0.47138(10) 0.22203(4) 1. 0 d
V3 V5+ 4 e 0.29932(6) -0.03858(9) 0.06215(4) 1. 0 d
O1 O2- 4 e 0.3659(3) 0.1211(4) 0.1390(2) 1. 0 d
O2 O2- 4 e 0.1845(3) -0.1925(4) 0.1038(2) 1. 0 d
O3 O2- 4 e 0.4993(3) -0.3415(4) 0.4309(2) 1. 0 d
O4 O2- 4 e 0.2398(3) 0.0944(4) -0.0242(2) 1. 0 d
O5 O2- 4 e 0.5993(3) 0.0173(4) 0.4185(2) 1. 0 d
O6 O2- 4 e 0.3807(3) -0.4728(4) 0.2198(2) 1. 0 d
O7 O2- 4 e 0.4141(3) -0.1786(4) 0.0285(2) 1. 0 d
O8 O2- 4 e 0.6014(3) -0.6533(5) 0.2848(2) 1. 0 d
O9 O2- 4 e 0.3722(3) -0.0786(4) 0.3226(2) 1. 0 d
O10 O2- 4 e 0.6040(3) -0.2468(4) 0.2715(2) 1. 0 d
O11 O2- 4 e 0.5835(3) -0.5066(5) 0.1215(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
K1+ 1.000
Cd2+ 2.000
V5+ 5.000
O2- -2.000
