#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001553.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_1001553
_chemical_name_systematic          'Caesium tecto-molybdophosphate *'
_chemical_formula_structural       'Cs (Mo2 P2 O10)'
_chemical_formula_sum              'Cs Mo2 O10 P2'
_publ_section_title
;
A series of Mixed-valent Molybdenum Monophosphates, Isotypic with
Leucophosphite Represented by CsMo~2~P~2~O~10~ and
K~1.5~Mo~$~/2P~2~O~10~.H~2~O
;
loop_
_publ_author_name
  'Guesdon, A'
  'Borel, M M'
  'Leclaire, A'
  'Grandin, A'
  'Raveau, B'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_coden_ASTM                ZAACAB
_journal_volume                    619
_journal_year                      1993
_journal_page_first                1841
_journal_page_last                 1849
_cell_length_a                     9.428(1)
_cell_length_b                     9.943(2)
_cell_length_c                     12.348(2)
_cell_angle_alpha                  90
_cell_angle_beta                   127.38(1)
_cell_angle_gamma                  90
_cell_volume                       919.8
_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+   5.000
  Mo4+   4.000
  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   Mo5+   4 e 0.23548(6) 0.19384 0.15500(5) 1.  0 d
  Mo2   Mo4+   4 e -0.00706(6) 0.02639(6) 0.40116(5) 1.  0 d
  Cs1   Cs1+   4 e 0.67813(9) 0.18176(8) 0.02814(7) 0.9  0 d
  Cs2   Cs1+   4 e 0.6397(6) 0.2643(8) 0.0807(6) 0.1  0 d
  P1    P5+    4 e 0.1443(2) 0.3064(2) 0.3515(1) 1.  0 d
  P2    P5+    4 e 0.6212(2) 0.0013(2) 0.3356(2) 1.  0 d
  O1    O2-    4 e 0.0768(6) 0.0830(7) 0.1100(5) 1.  0 d
  O2    O2-    4 e 0.2780(5) 0.2551(6) 0.3278(4) 1.  0 d
  O3    O2-    4 e 0.2539(6) 0.1532(5) 0.0029(4) 1.  0 d
  O4    O2-    4 e 0.0550(6) 0.3490(5) 0.0514(4) 1.  0 d
  O5    O2-    4 e 0.4581(6) 0.0857(6) 0.2808(5) 1.  0 d
  O6    O2-    4 e 0.4270(6) 0.3560(6) 0.2090(5) 1.  0 d
  O7    O2-    4 e 0.0093(6) 0.1970(6) 0.3167(4) 1.  0 d
  O8    O2-    4 e -0.0451(6) -0.0709(5) 0.2401(4) 1.  0 d
  O9    O2-    4 e 0.2535(5) -0.0106(5) 0.5055(4) 1.  0 d
  O10   O2-    4 e -0.2698(5) 0.0609(5) 0.2889(4) 1.  0 d
_refine_ls_R_factor_all            0.038
_cod_database_code 1001553