#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/26/2002624.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_2002624
loop_
_publ_author_name
'Postel, M von'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Darstellung und Kristallstruktur eines Kalium-Magnesium-Oxocuprat/-
vanadats: K Mg2 Cu2 V3 O12
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              617
_journal_page_last               620
_journal_paper_doi               10.1002/zaac.19936190402
_journal_volume                  619
_journal_year                    1993
_chemical_formula_structural     'K Mg2 Cu2 (V O4)3'
_chemical_formula_sum            'Cu2 K Mg2 O12 V3'
_chemical_name_systematic        'Potassium dimagnesium dicopper vanadate'
_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                 111.728(53)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1592(46)
_cell_length_b                   12.7204(42)
_cell_length_c                   6.8557(34)
_cell_volume                     985.0
_refine_ls_R_factor_all          0.086
_cod_database_code               2002624
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
Cu1 Cu2+ 4 e 0. 0.5 0.25 1. 0 d
V1 V5+ 4 e 0. 0.2884(2) 0.75 1. 0 d
V2 V5+ 8 f 0.7356(1) 0.3841(1) 0.1221(2) 1. 0 d
Cu2 Cu2+ 4 e 0. 0.2595(3) 0.25 1. 0 d
Mg1 Mg2+ 8 f 0.7846(2) 0.1612(2) 0.3735(4) 1. 0 d
K1 K1+ 4 e 0.5 0.4851(3) 0.25 1. 0 d
O1 O2- 8 f 0.321(1) 0.496(1) 0.887(1) 1. 0 d
O2 O2- 8 f 0.608(1) 0.120(1) 0.267(1) 1. 0 d
O3 O2- 8 f 0.341(1) 0.672(1) 0.120(1) 1. 0 d
O4 O2- 8 f 0.286(1) 0.686(1) 0.680(1) 1. 0 d
O5 O2- 8 f 0.464(1) 0.715(1) 0.523(1) 1. 0 d
O6 O2- 8 f 0.614(1) 0.892(1) 0.324(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
V5+ 5.000
Mg2+ 2.000
K1+ 1.000
O2- -2.000
