#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/27/2002719.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_2002719
loop_
_publ_author_name
'Muenchau, S'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Synthese und Kristallstruktur einer mit dem Johillerit verwandten
Verbindung Cd Cu1.5 Mg1.5 Pb0.5 V3 O12
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              1158
_journal_page_last               1162
_journal_volume                  50
_journal_year                    1995
_chemical_formula_structural     '(Cd Cu) (Cu0.5 Mg1.5) Pb.5 V3 O12'
_chemical_formula_sum            'Cd Cu1.5 Mg1.5 O12 Pb0.5 V3'
_chemical_name_systematic
;
Cadmium copper magnesium lead vanadium oxide (1/1.5/1.5/0.5/3/12)
;
_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                 113.02(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.417(5)
_cell_length_b                   12.983(6)
_cell_length_c                   6.911(3)
_cell_volume                     1025.4
_refine_ls_R_factor_all          0.063
_cod_original_formula_sum        'Cd Cu1.5 Mg1.5 O12 Pb.5 V3'
_cod_database_code               2002719
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+ 4 e 0.5 0.23768(2) 0.25 0.6667 0 d
Cu1 Cu1+ 4 e 0.5 0.23768(2) 0.25 0.3333 0 d
Pb1 Pb4+ 4 e 0.5 0.51128(3) 0.25 0.5 0 d
V1 V5+ 8 f 0.73600(3) 0.38977(3) 0.62905(6) 1. 0 d
Cu2 Cu1+ 8 f 0.71887(5) 0.34136(5) 0.13224(9) 0.25 0 d
Mg1 Mg2+ 8 f 0.71887(5) 0.34136(5) 0.13224(9) 0.75 0 d
V2 V5+ 4 e 0.5 0.21594(5) 0.75 1. 0 d
Cu3 Cu1+ 4 e 0.5 -0.01160(6) 0.25 0.6667 0 d
Cd2 Cd2+ 4 b 0.5 0. 0. 0.3333 0 d
O1 O2- 8 f 0.4575(2) 0.2913(2) -0.4730(3) 1. 0 d
O2 O2- 8 f 0.8831(2) 0.4068(2) 0.6914(3) 1. 0 d
O3 O2- 8 f 0.6682(2) 0.5061(2) 0.6110(3) 1. 0 d
O4 O2- 8 f 0.3960(2) 0.1298(2) -0.2522(3) 1. 0 d
O5 O2- 8 f 0.6672(2) 0.3327(2) 0.3889(3) 1. 0 d
O6 O2- 8 f 0.7207(2) 0.3175(2) -0.1758(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Cu1+ 1.330
Pb4+ 4.000
V5+ 5.000
Mg2+ 2.000
O2- -2.000
