#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001467.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_1001467
_chemical_name_systematic          'Dimolybdenum(V) dioxide tetraphosphate'
_chemical_formula_structural       'Mo2 O2 P4 O13'
_chemical_formula_sum              'Mo2 O15 P4'
_publ_section_title
;
Determination of the crystal structure of Mo(V)~2~P~4~O~15~
;
loop_
_publ_author_name
  'Costentin, G'
  'Leclaire, A'
  'Borel, M M'
  'Grandin, A'
  'Raveau, B'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_coden_ASTM                ZEKRDZ
_journal_volume                    201
_journal_year                      1992
_journal_page_first                53
_journal_page_last                 58
_cell_length_a                     8.3068(8)
_cell_length_b                     6.5262(6)
_cell_length_c                     10.7181(11)
_cell_angle_alpha                  90
_cell_angle_beta                   106.7050(78)
_cell_angle_gamma                  90
_cell_volume                       556.5
_cell_formula_units_Z              2
_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
  Mo5+   5.000
  P5+    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
  Mo1   Mo5+   4 e 0.2022(1) 0.2547(5) 0.1496(1) 1.  0 d
  P1    P5+    4 e 0.1845(5) 0.5559(7) 0.3988(5) 1.  0 d
  P2    P5+    4 e 0.4159(4) 0.8868(8) 0.3737(4) 1.  0 d
  O1    O2-    4 e 0.150(1) 0.436(3) 0.044(2) 1.  0 d
  O2    O2-    4 e 0.451(1) 0.299(2) 0.177(1) 1.  0 d
  O3    O2-    4 e 0.202(2) 0.022(3) 0.028(1) 1.  0 d
  O4    O2-    4 e -0.027(1) 0.172(2) 0.155(1) 1.  0 d
  O5    O2-    4 e 0.225(2) 0.414(3) 0.313(2) 1.  0 d
  O6    O2-    4 e 0.289(1) 0.012(2) 0.287(1) 1.  0 d
  O7    O2-    4 e 0.331(1) 0.715(3) 0.432(1) 1.  0 d
  O8    O2-    4 e 0.486(3) 0.060(4) 0.476(2) 0.5  0 d
_refine_ls_R_factor_all            0.036