#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000346.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_1000346
loop_
_publ_author_name
'Lafontaine, M A'
'Greneche, J M'
'Laligant, Y'
'Ferey, G'
_publ_section_title
;
$-beta-Cu₃Fe₄(VO₄)₆: Structural study and relationships;
physical properties
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               10
_journal_paper_doi               10.1006/jssc.1994.1001
_journal_volume                  108
_journal_year                    1994
_chemical_formula_structural     'Cu3 Fe4 (V O4)6'
_chemical_formula_sum            'Cu3 Fe4 O24 V6'
_chemical_name_systematic
;
Tricopper tetrairon(III) hexakis(vanadate) - $-beta
;
_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                106.08(3)
_cell_angle_beta                 103.72(3)
_cell_angle_gamma                102.28(2)
_cell_formula_units_Z            1
_cell_length_a                   6.600(3)
_cell_length_b                   8.048(4)
_cell_length_c                   9.759(5)
_cell_volume                     461.9
_refine_ls_R_factor_all          0.041
_cod_database_code               1000346
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
Cu1 Cu2+ 1 g 0. 0.5 0.5 1. 0 d
Cu2 Cu2+ 2 i 0.7226(3) 0.7085(2) 0.2093(2) 1. 0 d
Fe1 Fe3+ 2 i 0.3805(3) 0.9487(3) 0.6078(2) 1. 0 d
Fe2 Fe3+ 2 i 0.0410(3) 0.2035(3) 0.0091(2) 1. 0 d
V1 V5+ 2 i 0.8917(3) 0.8998(3) 0.6644(3) 1. 0 d
V2 V5+ 2 i 0.2208(3) 0.6546(2) 0.2699(3) 1. 0 d
V3 V5+ 2 i 0.5903(3) 0.2681(2) 0.1236(2) 1. 0 d
O1 O2- 2 i 0.0778(13) 0.0591(11) 0.1444(10) 1. 0 d
O2 O2- 2 i 0.5611(14) 0.1363(12) 0.2296(10) 1. 0 d
O3 O2- 2 i 0.1765(14) 0.4381(11) 0.1833(10) 1. 0 d
O4 O2- 2 i 0.9960(14) 0.2843(12) 0.8319(10) 1. 0 d
O5 O2- 2 i 0.2396(14) 0.7842(13) 0.9721(11) 1. 0 d
O6 O2- 2 i 0.8715(14) 0.9775(11) 0.3506(11) 1. 0 d
O7 O2- 2 i 0.5267(14) 0.2340(12) 0.7345(11) 1. 0 d
O8 O2- 2 i 0.3417(14) 0.2373(11) 0.9889(10) 1. 0 d
O9 O2- 2 i 0.3314(14) 0.0362(12) 0.4267(10) 1. 0 d
O10 O2- 2 i 0.2077(14) 0.6913(11) 0.4518(10) 1. 0 d
O11 O2- 2 i 0.6996(15) 0.4854(13) 0.2432(12) 1. 0 d
O12 O2- 2 i 0.1301(14) 0.3131(12) 0.4202(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Fe3+ 3.000
V5+ 5.000
O2- -2.000
