#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001806.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_1001806
_chemical_name_systematic
;
Caesium hexamolybdenum decaoxide dimolybdate tetrakis(phosphate(V))
;
_chemical_formula_structural       'Cs (Mo6 O10 (Mo2 O7) (P O4)4)'
_chemical_formula_sum              'Cs Mo8 O33 P4'
_publ_section_title
;
A mixed valent molybdenum monophosphate with an original cage structure
Cs Mo6 O10 (Mo2 O7) (P O4)4
;
loop_
_publ_author_name
  'Hoareau, T'
  'Leclaire, A'
  'Borel, M M'
  'Provost, J'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    128
_journal_year                      1997
_journal_page_first                233
_journal_page_last                 240
_cell_length_a                     9.953(2)
_cell_length_b                     9.953(2)
_cell_length_c                     26.41299(400)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2616.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'I -4 2 d'
_symmetry_Int_Tables_number        122
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/4-z'
  '-x,-y,z'
  'x,1/2-y,1/4-z'
  '-y,x,-z'
  'y,1/2+x,1/4+z'
  'y,-x,-z'
  '-y,1/2-x,1/4+z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,y,3/4-z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,-y,3/4-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2+y,x,3/4+z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,-x,3/4+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo6+   5.750
  Mo5+   5.000
  Cs1+   1.000
  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   Mo6+  16 e 0.1809(2) 0.1847(2) 0.00729(4) 1.  0 d
  Mo2   Mo5+  16 e 0.4785(4) 0.504(2) 0.10915(6) 0.5  0 d
  Mo3   Mo6+  16 e 0.1412(2) 0.6237(3) 0.11410(8) 0.5  0 d
  Cs1   Cs1+   8 c 0. 0.5 0.09897(9) 0.5  0 d
  P1    P5+   16 e 0.4905(5) 0.2192(3) 0.0420(1) 1.  0 d
  O1    O2-   16 e 0.002(2) 0.1824(9) -0.0126(3) 1.  0 d
  O2    O2-   16 e 0.169(1) 0.226(1) 0.0684(3) 1.  0 d
  O3    O2-   16 e 0.198(1) 0.374(1) -0.0213(4) 1.  0 d
  O4    O2-   16 e 0.385(1) 0.180(1) 0.0029(3) 1.  0 d
  O5    O2-   16 e 0.215(1) 0.131(1) -0.0754(4) 1.  0 d
  O6    O2-   16 e 0.4700(9) 0.3660(9) 0.0574(3) 1.  0 d
  O7    O2-   16 e 0.305(1) 0.545(1) 0.1101(3) 1.  0 d
  O8    O2-   16 e 0.532(1) 0.633(1) 0.1606(4) 1.  0 d
  O9    O2-    8 c 0. 0.5 0.09897(9) 0.5  0 d
_refine_ls_R_factor_all            0.041
_cod_database_code 1001806