#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/28/2002831.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_2002831
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     'K (Cd0.67 Cu0.33) (Cu4 V3 O13)'
_chemical_formula_sum            'Cd0.67 Cu4.33 K O13 V3'
_chemical_name_systematic
;
Potassium cadmium copper tetracuprotrivanadate (1/0.67/0.33/1)
;
_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                 97.684(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7279(10)
_cell_length_b                   6.1547(9)
_cell_length_c                   8.363(2)
_cell_volume                     547.2
_refine_ls_R_factor_all          0.0347
_cod_original_formula_sum        'Cd.67 Cu4.33 K O13 V3'
_cod_database_code               2002831
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
Cd1 Cd2+ 2 e 0.36355(2) 0.25 0.69254(3) 0.67 0 d
Cu1 Cu2+ 2 e 0.36355(2) 0.25 0.69254(3) 0.33 0 d
Cu2 Cu2+ 2 e -0.10439(3) 0.25 0.89162(4) 1. 0 d
V1 V5+ 2 e -0.11953(4) 0.25 0.31730(5) 1. 0 d
Cu3 Cu2+ 2 e 0.05918(3) 0.25 0.64288(4) 1. 0 d
V2 V5+ 2 e 0.49746(4) 0.25 0.36266(5) 1. 0 d
Cu4 Cu2+ 4 f 0.22535(2) -0.00210(4) 0.39149(3) 1. 0 d
V3 V5+ 2 e 0.20930(4) 0.25 1.03082(5) 1. 0 d
K1 K1+ 2 e 0.60473(6) 0.25 0.98734(8) 1. 0 d
O1 O2- 2 e -0.1183(2) 0.25 0.6590(2) 1. 0 d
O2 O2- 2 e 0.3352(2) 0.25 0.4318(3) 1. 0 d
O3 O2- 4 f -0.19330(12) 0.0093(2) 0.3720(2) 1. 0 d
O4 O2- 4 f 0.21453(14) 0.0216(3) 1.1519(2) 1. 0 d
O5 O2- 2 e 0.0339(2) 0.25 0.4070(2) 1. 0 d
O6 O2- 2 e -0.1190(2) 0.25 0.1188(2) 1. 0 d
O7 O2- 2 e 0.0804(2) 0.25 0.8817(2) 1. 0 d
O8 O2- 2 e 0.3380(2) 0.25 0.9408(3) 1. 0 d
O9 O2- 2 e 0.6071(2) 0.25 0.5244(3) 1. 0 d
O10 O2- 4 f 0.51591(15) 0.0309(3) 0.2487(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Cu2+ 2.000
V5+ 5.000
K1+ 1.000
O2- -2.000
