#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/26/2002663.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_2002663
loop_
_publ_author_name
'Martin, F-D'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Synthese und Kristallstruktur von Na Mg1.64 Cu0.36 V3 O10
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              1329
_journal_page_last               1333
_journal_volume                  49
_journal_year                    1994
_chemical_formula_structural     'Na (Mg1.64 Cu.36) (V3 O10)'
_chemical_formula_sum            'Cu0.36 Mg1.64 Na O10 V3'
_chemical_name_systematic
;
Sodium magnesium copper trivanadate (1/1.6/.4/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.705(9)
_cell_angle_beta                 104.57(1)
_cell_angle_gamma                101.700(9)
_cell_formula_units_Z            2
_cell_length_a                   6.7261(8)
_cell_length_b                   6.7431(7)
_cell_length_c                   9.625(2)
_cell_volume                     400.6
_refine_ls_R_factor_all          0.064
_cod_original_formula_sum        'Cu.36 Mg1.64 Na O10 V3'
_cod_database_code               2002663
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-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
Na1 Na1+ 2 i 0.0231(5) 0.1381(5) 0.8590(5) 1. 0 d
Mg1 Mg2+ 2 i 0.1839(3) 0.7059(3) 0.5204(3) 0.8 0 d
Cu1 Cu2+ 2 i 0.1839(3) 0.7059(3) 0.5204(3) 0.2 0 d
Mg2 Mg2+ 2 i 0.5677(4) 0.7407(4) 0.7921(3) 0.84 0 d
Cu2 Cu2+ 2 i 0.5677(4) 0.7407(4) 0.7921(3) 0.16 0 d
V1 V5+ 2 i 0.4262(3) 0.7279(3) 0.1146(2) 1. 0 d
V2 V5+ 2 i 0.0482(3) 0.6127(3) 0.8090(2) 1. 0 d
V3 V5+ 2 i 0.6611(3) 0.7311(3) 0.4528(2) 1. 0 d
O1 O2- 2 i 0.243(1) 0.728(1) 0.744(1) 1. 0 d
O2 O2- 2 i 0.871(1) 0.630(1) 0.512(1) 1. 0 d
O3 O2- 2 i 0.499(1) 0.711(1) 0.564(1) 1. 0 d
O4 O2- 2 i 0.520(1) 0.595(1) 0.255(1) 1. 0 d
O5 O2- 2 i 0.893(1) 0.771(1) 0.845(1) 1. 0 d
O6 O2- 2 i 0.912(1) 0.375(1) 0.708(1) 1. 0 d
O7 O2- 2 i 0.366(1) 0.942(1) 0.181(1) 1. 0 d
O8 O2- 2 i 0.194(1) 0.565(1) 0.980(1) 1. 0 d
O9 O2- 2 i 0.755(1) 0.973(1) 0.456(1) 1. 0 d
O10 O2- 2 i 0.604(1) 0.782(1) 0.027(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Mg2+ 2.000
Cu2+ 2.000
V5+ 5.000
O2- -2.000
