#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000431.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_1000431
_chemical_name_systematic          'Diiron(III) tetravanadate(V)'
_chemical_formula_structural       'Fe2 (V4 O13)'
_chemical_formula_sum              'Fe2 O13 V4'
_publ_section_title
;
Crystal structure of the tetrapolyvanadate Fe2 V4 O13
;
loop_
_publ_author_name
  'Permer, L'
  'Laligant, Y'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    34
_journal_year                      1997
_journal_page_first                41
_journal_page_last                 52
_cell_length_a                     8.3125(3)
_cell_length_b                     9.4055(4)
_cell_length_c                     14.5768(6)
_cell_angle_alpha                  90
_cell_angle_beta                   102.231(2)
_cell_angle_gamma                  90
_cell_volume                       1113.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe3+   3.000
  V5+    5.000
  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
  Fe1   Fe3+   4 e 0.9534(10) 0.0042(8) 0.2723(5) 1.  0 d
  Fe2   Fe3+   4 e 0.569(1) 0.0061(8) 0.2526(5) 1.  0 d
  V1    V5+    4 e 0.5145(11) 0.2560(11) -0.0673(7) 1.  0 d
  V2    V5+    4 e 0.1292(12) 0.2395(10) -0.0747(7) 1.  0 d
  V3    V5+    4 e 0.7119(10) 0.2788(9) 0.1600(7) 1.  0 d
  V4    V5+    4 e 0.2143(12) 0.1871(10) 0.1518(8) 1.  0 d
  O1    O2-    4 e 0.1209(39) 0.1905(30) 0.0467(24) 1.  0 d
  O2    O2-    4 e 0.3303(37) 0.3088(27) -0.0336(22) 1.  0 d
  O3    O2-    4 e 0.6490(33) 0.2397(28) 0.0335(22) 1.  0 d
  O4    O2-    4 e 0.7487(40) 0.1319(35) 0.2196(26) 1.  0 d
  O5    O2-    4 e 0.7906(41) 0.8791(31) 0.3125(23) 1.  0 d
  O6    O2-    4 e 0.6024(41) 0.1147(32) 0.3884(21) 1.  0 d
  O7    O2-    4 e 0.5076(39) 0.8951(32) 0.1404(22) 1.  0 d
  O8    O2-    4 e 0.1003(41) 0.8497(27) 0.3368(22) 1.  0 d
  O9    O2-    4 e 0.9025(40) 0.8872(34) 0.1453(24) 1.  0 d
  O10   O2-    4 e 0.4058(42) 0.1728(31) 0.1776(22) 1.  0 d
  O11   O2-    4 e 0.0061(42) 0.1109(33) 0.3966(25) 1.  0 d
  O12   O2-    4 e 0.3911(36) 0.8858(28) 0.2978(22) 1.  0 d
  O13   O2-    4 e 0.116(4) 0.1151(28) 0.2336(22) 1.  0 d
_refine_ls_R_factor_all            0.039