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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/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
_chemical_name_systematic          'Copper iron vanadium oxide (6/0.9/6/19)'
_chemical_formula_structural       'Cu6 Fe0.9 V6 O19'
_chemical_formula_sum            'Cu6 Fe0.9 O19 V6'
_[local]_cod_chemical_formula_sum_orig 'Cu6 Fe.9 O19 V6'
_publ_section_title
;
Crystal structure, magnetic, and Moessbauer studies of
Cu~6~Fe~0.9~V~6~O~19~: a compound with relaxation
effect
;
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 H'
loop_
_publ_author_name
  'Permer, L'
  'Laligant, Y'
  'Ferey, G'
  'Calage, Y'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    107
_journal_year                      1993
_journal_page_first                539
_journal_page_last                 546
_cell_length_a                     12.9399(8)
_cell_length_b                     12.9399(8)
_cell_length_c                     7.1275(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1033.5
_cell_formula_units_Z              3
_symmetry_cell_setting             trigonal
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_type_symbol
_atom_type_oxidation_number
  Cu2+   2.000
  Fe3+   3.000
  V4+    3.880
  O2-   -2.000
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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Cu1   0.0164(2) 0.0109(2) -0.0005(1) 0.0152(2) .0000(1) 0.0189(2)
  Fe1   0.0111(3) 0.0055(1) 0. 0.0111(3) 0. 0.0078(3)
  V1    0.0072(2) 0.0043(1) 0.0004(1) 0.0091(2) 0.0001(1) 0.0082(2)
  O1    0.0091(7) 0.0068(6) 0.0022(6) 0.0106(7) 0.0018(6) 0.0101(7)
  O2    0.0083(7) 0.0040(6) .0000(6) 0.0096(7) -0.0002(5) 0.0096(7)
  O3    0.0079(10) 0.0040(5) 0. 0.007(1) 0. 0.0081(15)
  O4    0.0111(8) 0.0080(7) 0.0015(6) 0.0157(8) -0.0005(6) 0.0091(7)
_refine_ls_R_factor_all            0.035
_cod_database_code 1000354
_journal_paper_doi 10.1006/jssc.1993.1379