#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001344.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_1001344
_chemical_name_systematic          'Molybdenum(III) silicophosphate'
_chemical_formula_structural       'Mo (P3 Si O11)'
_chemical_formula_sum              'Mo O11 P3 Si'
_publ_section_title
;
Mo P~3~ Si O~11~: A silicophosphate of molybdenum(III)
;
loop_
_publ_author_name
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    71
_journal_year                      1987
_journal_page_first                283
_journal_page_last                 290
_cell_length_a                     14.584(2)
_cell_length_b                     8.416(1)
_cell_length_c                     14.180(1)
_cell_angle_alpha                  90
_cell_angle_beta                   110.05(6)
_cell_angle_gamma                  90
_cell_volume                       1635.0
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo3+   3.000
  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   Mo3+   8 f 0.09088(1) 0.25000(3) 0.02267(1) 1.  0 d
  P1    P5+    8 f -0.03788(4) 0.04756(7) 0.14195(5) 1.  0 d
  P2    P5+    8 f 0.31616(4) 0.09844(7) 0.14196(4) 1.  0 d
  P3    P5+    8 f 0.38628(4) 0.10398(7) 0.35802(4) 1.  0 d
  Si1   Si4+   8 f 0.21046(4) 0.25007(2) 0.38147(4) 1.  0 d
  O1    O2-    8 f 0.23377(14) 0.21326(25) 0.11828(16) 1.  0 d
  O2    O2-    8 f 0.08549(15) 0.43527(24) 0.11821(16) 1.  0 d
  O3    O2-    8 f 0.04877(14) 0.10172(26) 0.11823(16) 1.  0 d
  O4    O2-    8 f 0.12876(16) 0.41264(27) -0.07075(16) 1.  0 d
  O5    O2-    8 f 0.10645(15) 0.06507(26) -0.07045(16) 1.  0 d
  O6    O2-    8 f -0.05580(13) 0.27268(23) -0.07059(15) 1.  0 d
  O7    O2-    8 f -0.09733(13) 0.19396(24) 0.15953(15) 1.  0 d
  O8    O2-    4 e 0. -0.03410(31) 0.25 1.  0 d
  O9    O2-    4 d 0.25 0.25 0.5 1.  0 d
  O10   O2-    8 f 0.21861(14) 0.42708(21) 0.34057(15) 1.  0 d
  O11   O2-    8 f 0.27458(13) 0.12886(23) 0.34066(15) 1.  0 d
  O12   O2-    8 f 0.39187(13) 0.14213(24) 0.25005(14) 1.  0 d
_refine_ls_R_factor_all            0.027
_cod_database_code 1001344