#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001617.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_1001617
_chemical_name_systematic          'Caesium tecto-molybdophosphate *'
_chemical_formula_structural       'Cs1.5 (Mo2 P2 O11)'
_chemical_formula_sum              'Cs1.5 Mo2 O11 P2'
_publ_section_title
;
Cs~3~Mo~4~P~4~O~22~: A mixed valent monophosphate isotypic with
K~2~Mo~2~P~2~O/1~1~
;
loop_
_publ_author_name
  'Borel, M M'
  'Leclaire, A'
  'Grandin, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    108
_journal_year                      1994
_journal_page_first                336
_journal_page_last                 339
_cell_length_a                     10.134(1)
_cell_length_b                     10.104(1)
_cell_length_c                     9.952(1)
_cell_angle_alpha                  90
_cell_angle_beta                   100.44(1)
_cell_angle_gamma                  90
_cell_volume                       1002.2
_cell_formula_units_Z              4
_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+   5.250
  P5+    5.000
  Cs1+   1.000
  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 0.33546(5) 0.07135(5) 0.11965(5) 1.  0 d
  Mo2   Mo5+   4 e 0.08735(5) 0.32081(5) 0.13275(5) 1.  0 d
  P1    P5+    4 e 0.4057(1) 0.3552(2) 0.3223(2) 1.  0 d
  P2    P5+    4 e 0.1184(1) 0.0626(2) 0.3373(2) 1.  0 d
  Cs1   Cs1+   4 e 0.75585(4) 0.19686(5) 0.25889(5) 1.  0 d
  Cs2   Cs1+   4 e 0.5012(2) 0.0161(1) 0.4993(2) 0.5  0 d
  O1    O2-    4 e 0.2749(5) -0.0595(5) 0.0258(5) 1.  0 d
  O2    O2-    4 e 0.4304(5) 0.1578(5) -0.0203(5) 1.  0 d
  O3    O2-    4 e 0.2480(4) 0.0197(5) 0.2891(5) 1.  0 d
  O4    O2-    4 e 0.5023(5) -0.0318(5) 0.2115(5) 1.  0 d
  O5    O2-    4 e 0.1964(4) 0.1900(5) 0.0794(4) 1.  0 d
  O6    O2-    4 e 0.4426(4) 0.2239(5) 0.2609(5) 1.  0 d
  O7    O2-    4 e -0.0615(5) 0.2738(5) 0.0408(5) 1.  0 d
  O8    O2-    4 e -0.0008(5) 0.4734(5) 0.2231(5) 1.  0 d
  O9    O2-    4 e 0.1451(4) 0.4486(5) -0.0054(5) 1.  0 d
  O10   O2-    4 e 0.0780(5) 0.2062(4) 0.2983(5) 1.  0 d
  O11   O2-    4 e 0.2626(4) 0.3961(5) 0.2645(5) 1.  0 d
_refine_ls_R_factor_all            0.034