#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/28/2002838.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_2002838
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Mertens, B'
_publ_section_title
;
Ueber ein cadmiumreiches Orthovanadat Ba2.5 Cd11 (V O4)9 mit Cadmium in
oktaedrischer und tetragonal pyramidaler Koordination
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              989
_journal_page_last               993
_journal_volume                  52
_journal_year                    1997
_chemical_formula_structural     'Ba2.5 Cd11 (V O4)9'
_chemical_formula_sum            'Ba2.5 Cd11 O36 V9'
_chemical_name_systematic        'Barium cadmium vanadate (2.5/11/9)'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.842(6)
_cell_length_b                   13.471(3)
_cell_length_c                   11.838(9)
_cell_volume                     3323.7
_refine_ls_R_factor_all          0.0769
_cod_database_code               2002838
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,-z
-x,y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,z
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
Ba1 Ba2+ 8 d 0.19996(2) 0.23390(3) 0.27484(3) 0.84 0 d
Ba2 Ba2+ 4 c 0.5 -0.22869(5) 0.25 0.82 0 d
Cd1 Cd2+ 8 d 0.332390(14) 0.01968(2) 0.28499(3) 1. 0 d
Cd2 Cd2+ 8 d 0.43763(2) -0.08944(2) 0.48390(3) 1. 0 d
Cd3 Cd2+ 8 d 0.606510(15) -0.40378(2) 0.44786(3) 1. 0 d
Cd4 Cd2+ 8 d 0.230390(14) -0.07571(2) 0.02892(3) 1. 0 d
Cd5 Cd2+ 4 c 0.5 -0.52076(3) 0.25 1. 0 d
Cd6 Cd2+ 8 d 0.40649(2) -0.25062(2) 0.75722(3) 1. 0 d
V1 V5+ 8 d 0.61578(3) -0.13779(5) 0.45370(6) 1. 0 d
V2 V5+ 8 d 0.28708(3) -0.14962(5) 0.54265(6) 1. 0 d
V3 V5+ 8 d 0.05631(3) -0.13898(5) -0.00749(7) 1. 0 d
V4 V5+ 8 d 0.33689(3) -0.46361(5) 0.79359(6) 1. 0 d
V5 V5+ 4 c 0.5 -0.04478(8) 0.75 1. 0 d
O1 O2- 8 d 0.27198(14) -0.5360(3) 0.8435(3) 1. 0 d
O2 O2- 8 d 0.43928(15) 0.0293(3) 0.8051(3) 1. 0 d
O3 O2- 8 d 0.21737(15) -0.0888(2) 0.5746(3) 1. 0 d
O4 O2- 8 d -0.0012(2) -0.0875(3) -0.0952(4) 1. 0 d
O5 O2- 8 d 0.1222(2) -0.0647(3) -0.0121(3) 1. 0 d
O6 O2- 8 d 0.3300(2) -0.0906(3) 0.4376(3) 1. 0 d
O7 O2- 8 d 0.5470(2) -0.0720(3) 0.4445(3) 1. 0 d
O8 O2- 8 d 0.6748(2) -0.0780(3) 0.3750(3) 1. 0 d
O9 O2- 8 d 0.2669(2) -0.2618(2) 0.4935(3) 1. 0 d
O10 O2- 8 d 0.6033(2) -0.2478(2) 0.3837(3) 1. 0 d
O11 O2- 8 d 0.5342(2) -0.1272(3) 0.8416(3) 1. 0 d
O12 O2- 8 d 0.3907(2) -0.5421(3) 0.7310(3) 1. 0 d
O13 O2- 8 d 0.3050(2) -0.3835(3) 0.7010(3) 1. 0 d
O14 O2- 8 d 0.6355(2) -0.1514(3) 0.5931(3) 1. 0 d
O15 O2- 8 d 0.0326(2) -0.1516(3) 0.1340(3) 1. 0 d
O16 O2- 8 d 0.3278(2) -0.1602(3) 0.6708(3) 1. 0 d
O17 O2- 8 d 0.3826(2) -0.3803(3) 0.8716(3) 1. 0 d
O18 O2- 8 d 0.0745(2) -0.2495(3) -0.0684(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cd2+ 2.000
V5+ 5.000
O2- -2.000
