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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000354.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_1000354
loop_
_publ_author_name
'Permer, L'
'Laligant, Y'
'Ferey, G'
'Calage, Y'
_publ_section_title
;
Crystal structure, magnetic, and Moessbauer studies of
Cu₆Fe~0.9~V₆O₁₉: a compound with relaxation
effect
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              539
_journal_page_last               546
_journal_paper_doi               10.1006/jssc.1993.1379
_journal_volume                  107
_journal_year                    1993
_chemical_formula_structural     'Cu6 Fe0.9 V6 O19'
_chemical_formula_sum            'Cu6 Fe0.9 O19 V6'
_chemical_name_systematic        'Copper iron vanadium oxide (6/0.9/6/19)'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   12.9399(8)
_cell_length_b                   12.9399(8)
_cell_length_c                   7.1275(3)
_cell_volume                     1033.5
_refine_ls_R_factor_all          0.035
_cod_original_sg_symbol_H-M      'R -3 H'
_cod_original_formula_sum        'Cu6 Fe.9 O19 V6'
_cod_database_code               1000354
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-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+ 18 f 0.0419 0.7627 0.0997(1) 1. 0 d
Fe1 Fe3+ 3 a 0. 0. 0. 0.90(1) 0 d
V1 V4+ 18 f 0.1552 0.0204 0.3292(1) 1. 0 d
O1 O2- 18 f 0.4801(2) 0.5768(2) 0.1699(3) 1. 0 d
O2 O2- 18 f 0.4566(2) 0.6837(2) 0.4823(3) 1. 0 d
O3 O2- 3 b 0. 0. 0.5 1. 0 d
O4 O2- 18 f 0.5980(2) 0.7009(2) 0.8546(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Fe3+ 3.000
V4+ 3.880
O2- -2.000
