#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/28/2002833.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_2002833
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Mertens, B'
_publ_section_title
;
Zu Ba Mg2 Cu8 V6 O26 isotype Alkalimetall-Cadmium-Kupferoxovanadate K
Cd0.67 Cu4.33 V3 O13, Rb Cd0.5 Cu4.5 V3 O13 sowie Tl Cd0.5 Cu4.5 V3
O13
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              639
_journal_page_last               642
_journal_volume                  52
_journal_year                    1997
_chemical_formula_structural     'Tl (Cd0.5 Cu0.5) (Cu4 V3 O13)'
_chemical_formula_sum            'Cd0.5 Cu4.5 O13 Tl V3'
_chemical_name_systematic
;
Thallium cadmium copper tetracuprotrivanadate (1/0.5/0.5/1)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.61(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.746(3)
_cell_length_b                   6.175(2)
_cell_length_c                   8.337(3)
_cell_volume                     548.3
_refine_ls_R_factor_all          0.0852
_cod_original_formula_sum        'Cd.5 Cu4.5 O13 Tl V3'
_cod_database_code               2002833
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,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
Tl1 Tl1+ 2 e 0.60087(3) 0.25 0.99007(4) 1. 0 d
Cd1 Cd2+ 2 e 0.36057(5) 0.25 0.69441(6) 0.5 0 d
Cu1 Cu2+ 2 e 0.36057(5) 0.25 0.69441(6) 0.5 0 d
Cu2 Cu2+ 2 e -0.10673(7) 0.25 0.89070(8) 1. 0 d
Cu3 Cu2+ 2 e 0.05846(7) 0.25 0.64419(9) 1. 0 d
Cu4 Cu2+ 4 f 0.22561(5) -0.00125(9) 0.39396(6) 1. 0 d
V1 V5+ 2 e -0.11796(9) 0.25 0.31736(11) 1. 0 d
V2 V5+ 2 e 0.49939(9) 0.25 0.37123(12) 1. 0 d
V3 V5+ 2 e 0.20764(9) 0.25 1.03023(11) 1. 0 d
O1 O2- 2 e -0.1195(4) 0.25 0.6581(5) 1. 0 d
O2 O2- 2 e 0.3363(4) 0.25 0.4378(5) 1. 0 d
O3 O2- 4 f -0.1927(3) 0.0105(5) 0.3701(3) 1. 0 d
O4 O2- 4 f 0.2126(3) 0.0268(5) 1.1538(3) 1. 0 d
O5 O2- 2 e 0.0349(4) 0.25 0.4099(5) 1. 0 d
O6 O2- 2 e -0.1123(5) 0.25 0.1214(5) 1. 0 d
O7 O2- 2 e 0.0795(4) 0.25 0.8812(5) 1. 0 d
O8 O2- 2 e 0.3350(4) 0.25 0.9361(6) 1. 0 d
O9 O2- 2 e 0.6087(5) 0.25 0.5307(5) 1. 0 d
O10 O2- 4 f 0.5199(3) 0.0309(6) 0.2560(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Cd2+ 2.000
Cu2+ 2.000
V5+ 5.000
O2- -2.000
