#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/28/2002830.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_2002830
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Mertens, B'
_publ_section_title
;
Zum Mineral Johillerit verwandte Oxovanadate Rb Cd4 V3 O12 und Tl Cd4
V3 O12
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              663
_journal_page_last               667
_journal_volume                  52
_journal_year                    1997
_chemical_formula_structural     'Tl Cd4 (V O4)3'
_chemical_formula_sum            'Cd4 O12 Tl V3'
_chemical_name_systematic        'Thallium tetracadmium tris(vanadate(V))'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.88(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.999(6)
_cell_length_b                   13.527(7)
_cell_length_c                   7.055(3)
_cell_volume                     1125.4
_refine_ls_R_factor_all          0.0817
_cod_database_code               2002830
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-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
Cd1 Cd2+ 8 f 0.22118(4) 0.15906(4) 0.14393(7) 1. 0 d
Cd2 Cd2+ 4 e 0.5 -0.23622(5) 0.25 1. 0 d
Tl1 Tl1+ 4 e 0.5 -0.52231(4) 0.25 1. 0 d
V1 V5+ 4 e 0.5 0.20403(12) 0.25 1. 0 d
V2 V5+ 8 f 0.26112(9) 0.38798(8) 0.3630(2) 1. 0 d
Cd3 Cd2+ 8 f 0.48003(10) -0.0034(1) 0.0192(2) 0.5 0 d
O1 O2- 8 f 0.3375(4) 0.3316(4) 0.5998(7) 1. 0 d
O2 O2- 8 f 0.4556(4) 0.2760(4) 0.0318(8) 1. 0 d
O3 O2- 8 f 0.1167(4) 0.4008(4) 0.2947(10) 1. 0 d
O4 O2- 8 f 0.2807(5) 0.3205(4) 0.1780(7) 1. 0 d
O5 O2- 8 f 0.3201(5) 0.4996(4) 0.3710(8) 1. 0 d
O6 O2- 8 f 0.4045(5) 0.1219(5) 0.2687(11) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Tl1+ 1.000
V5+ 5.000
O2- -2.000
