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#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/18/1001833.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_1001833
_chemical_name_systematic
;
Molybdenum dioxide hydroxotrioxophosphate(V) hydrate
;
_chemical_formula_structural       'Mo O2 (P O3 (O H)) (H2 O)'
_chemical_formula_sum              'H3 Mo O7 P'
_publ_section_title
;
Revised crystal structure of molybdenum hydroxymonophosphate, (Mo O2) .
(H2 O) . (P (O3 O H))
;
loop_
_publ_author_name
  'Biot, C'
  'Leclaire, A'
  'Borel, M M'
  'Raveau, B'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_coden_ASTM                ZEKRDZ
_journal_volume                    212
_journal_year                      1997
_journal_page_first                792
_journal_page_last                 794
_cell_length_a                     6.758(1)
_cell_length_b                     6.339(1)
_cell_length_c                     7.054(1)
_cell_angle_alpha                  90
_cell_angle_beta                   110.13(1)
_cell_angle_gamma                  90
_cell_volume                       283.7
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo6+   6.000
  P5+    5.000
  O2-   -2.000
  H1+    1.000
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+   2 e 0.2778(2) 0.25 0.1748 1.  0 d
  P1    P5+    2 e 0.3424(4) 0.75 0.3348(4) 1.  0 d
  O1    O2-    2 e 0.046(1) 0.25 0.214(1) 1.  0 d
  O2    O2-    2 e 0.197(1) 0.25 -0.085(1) 1.  0 d
  O3    O2-    4 f 0.3250(7) 0.5616(6) 0.1972(7) 1.  0 d
  O4    O2-    2 e 0.463(1) 0.25 0.484(1) 1.  0 d
  O5    O2-    2 e 0.610(1) 0.25 0.166(1) 1.  2 d
  O6    O2-    2 e 0.153(1) 0.75 0.416(1) 1.  1 d
  H1    H1+    4 f -1. -1. -1. 1.5  0 dum
_refine_ls_R_factor_all            0.038
_cod_database_code 1001833