#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001618.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_1001618
_chemical_name_systematic          'Caesium oxomolybdenum(V) diphosphate'
_chemical_formula_structural       'Cs (Mo O) (P2 O7)'
_chemical_formula_sum              'Cs Mo O8 P2'
_publ_section_title
;
A molybdenum (V) diphosphate closely related to the $-alpha-
NaTiP~2~O~7~ structure: Cs(MoO)P~2~O~7~
;
loop_
_publ_author_name
  'Guesdon, A'
  '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                46
_journal_page_last                 50
_cell_length_a                     5.1340(5)
_cell_length_b                     11.707(2)
_cell_length_c                     12.063(2)
_cell_angle_alpha                  90
_cell_angle_beta                   91.77(1)
_cell_angle_gamma                  90
_cell_volume                       724.7
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.9
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  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   Mo5+   4 e 0.2365(2) 0.04536(9) 0.18973(9) 1.  0 d
  Cs1   Cs1+   4 e 0.7688(2) 0.33667(8) 0.05123(8) 1.  0 d
  P1    P5+    4 e 0.7646(6) 0.1668(3) 0.3101(3) 1.  0 d
  P2    P5+    4 e 0.7781(6) 0.3972(2) 0.4185(3) 1.  0 d
  O1    O2-    4 e 0.238(2) -0.0362(8) 0.3029(8) 1.  0 d
  O2    O2-    4 e 0.026(1) 0.1750(7) 0.2542(7) 1.  0 d
  O3    O2-    4 e 0.551(2) 0.1379(7) 0.2233(7) 1.  0 d
  O4    O2-    4 e -0.097(2) -0.0083(7) 0.1164(7) 1.  0 d
  O5    O2-    4 e 0.440(2) -0.0717(6) 0.1000(7) 1.  0 d
  O6    O2-    4 e 0.247(1) 0.1455(6) 0.0339(6) 1.  0 d
  O7    O2-    4 e 0.763(2) 0.0989(8) 0.4119(8) 1.  0 d
  O8    O2-    4 e 0.699(2) 0.2986(7) 0.3341(7) 1.  0 d
_refine_ls_R_factor_all            0.034
_cod_database_code 1001618