#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001394.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_1001394
_chemical_name_systematic          'Dimolybdenum(V) silicophosphate'
_chemical_formula_structural       'Mo2 (P4 Si4 O23)'
_chemical_formula_sum              'Mo2 O23 P4 Si4'
_publ_section_title
;
Mo~2~ P~4~ Si~4~ O~23~, a Molybdenum (V) Silicophosphate Related to the
$-beta-Cristobalite
;
loop_
_publ_author_name
  'Leclaire, A'
  'Borel, M M'
  'Grandin, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    80
_journal_year                      1989
_journal_page_first                250
_journal_page_last                 255
_cell_length_a                     8.415(2)
_cell_length_b                     5.215(2)
_cell_length_c                     11.190(1)
_cell_angle_alpha                  77.77(2)
_cell_angle_beta                   77.77(1)
_cell_angle_gamma                  73.11(2)
_cell_volume                       453.2
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo5+   5.000
  P5+    5.000
  Si4+   4.000
  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+   2 i 0.2544(1) 0.2910(2) 0.14829(8) 1.  0 d
  P1    P5+    2 i 0.3147(3) -0.1585(4) -0.0528(2) 1.  0 d
  P2    P5+    2 i 0.1891(3) 0.7510(4) 0.3317(2) 1.  0 d
  Si1   Si4+   2 i 0.3130(3) 0.5584(5) 0.5722(2) 1.  0 d
  Si2   Si4+   2 i -0.1870(3) -0.0574(5) 0.2863(2) 1.  0 d
  O1    O2-    2 i 0.2551(8) -0.0001(1) 0.3031(6) 1.  0 d
  O2    O2-    2 i 0.3037(9) 0.548(1) -0.0059(6) 1.  0 d
  O3    O2-    2 i 0.2627(9) 0.002(1) 0.0528(6) 1.  0 d
  O4    O2-    2 i 0.2892(8) 0.532(1) 0.2587(6) 1.  0 d
  O5    O2-    2 i 0.0462(9) 0.408(1) 0.1699(7) 1.  0 d
  O6    O2-    2 i 0.5194(8) 0.143(1) 0.1318(6) 1.  0 d
  O7    O2-    2 i 0.1737(8) -0.028(1) -0.1379(6) 1.  0 d
  O8    O2-    2 i 0.1837(8) 0.638(1) 0.4728(6) 1.  0 d
  O9    O2-    2 i 0.0020(8) -0.174(2) 0.3165(7) 1.  0 d
  O10   O2-    2 i -0.2808(9) -0.294(1) 0.3368(6) 1.  0 d
  O11   O2-    2 i -0.2800(9) 0.198(1) 0.3539(7) 1.  0 d
  O12   O2-    1 h 0.5 0.5 0.5 1.  0 d
_refine_ls_R_factor_all            0.043
_cod_database_code 1001394