#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000123.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_1000123
_chemical_name_systematic
;
Iron vanadium molybdenum oxide (4/1.98/3.02/20)
;
_chemical_formula_structural       'Fe4 V1.98 Mo3.02 O20'
_chemical_formula_sum              'Fe4 Mo3.02 O20 V1.98'
_publ_section_title
;
Crystal structure of Fe4 V2 Mo3 O20 determined from conventional X-ray
powder diffraction data
;
loop_
_publ_author_name
  'Laligant, Y'
  'Permer, L'
  'Le Bail, A'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    32
_journal_year                      1995
_journal_page_first                325
_journal_page_last                 334
_cell_length_a                     9.5390(3)
_cell_length_b                     9.5390(3)
_cell_length_c                     17.1411(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1559.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 41 2 2'
_symmetry_Int_Tables_number        91
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '-y,x,1/4+z'
  'y,-x,3/4+z'
  '-x,y,-z'
  'x,-y,1/2-z'
  '-y,-x,1/4-z'
  'y,x,3/4-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo6+   6.000
  V5+    4.990
  Fe3+   3.000
  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
  Mo1   Mo6+   8 d 0.4010(3) 0.2627(3) 0.0941(1) 0.86(1)  0 d
  V1    V5+    8 d 0.4010(3) 0.2627(3) 0.0941(1) 0.14(1)  0 d
  Mo2   Mo6+   4 a 0. 0.8386(4) 0. 0.86  0 d
  V2    V5+    4 a 0. 0.8386(4) 0. 0.14  0 d
  Fe1   Fe3+   8 d 0.2485(6) 0.5918(5) 0.0601(2) 1.  0 d
  Fe2   Fe3+   8 d 0.7462(6) 0.0930(5) 0.0612(2) 1.  0 d
  V3    V5+    4 b 0.5 0.8327(7) 0. 0.78  0 d
  Mo3   Mo6+   4 b 0.5 0.8327(7) 0. 0.22  0 d
  V4    V5+    4 a 0. 0.3342(7) 0. 0.78  0 d
  Mo4   Mo6+   4 a 0. 0.3342(7) 0. 0.22  0 d
  O1    O2-    8 d 0.282(2) 0.152(2) 0.0534(8) 1.  0 d
  O2    O2-    8 d 0.575(2) 0.222(2) 0.0745(7) 1.  0 d
  O3    O2-    8 d 0.389(2) 0.443(2) 0.0640(8) 1.  0 d
  O4    O2-    8 d 0.405(2) 0.248(2) 0.4268(8) 1.  0 d
  O5    O2-    8 d 0.906(2) 0.745(2) 0.4255(8) 1.  0 d
  O6    O2-    8 d 0.041(2) 0.110(2) 0.1969(8) 1.  0 d
  O7    O2-    8 d 0.111(2) 0.571(2) 0.4535(8) 1.  0 d
  O8    O2-    8 d 0.244(2) 0.640(2) 0.9443(8) 1.  0 d
  O9    O2-    8 d 0.617(2) 0.059(2) 0.4542(8) 1.  0 d
  O10   O2-    8 d 0.272(2) 0.913(2) 0.1861(7) 1.  0 d
_refine_ls_R_factor_all            0.03