#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001727.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_1001727
_chemical_name_systematic
;
Potassium caesium dimolybdenum trioxide bis(phosphate(V))
;
_chemical_formula_structural       'K Cs Mo2 O3 (P O4)2'
_chemical_formula_sum              'Cs K Mo2 O11 P2'
_publ_section_title
;
Highly ordered distribution of the interpolated univalent cations in
monophosphates with the $-alpha-(K2 Mo2 O3 (P O4)2) structure
;
loop_
_publ_author_name
  'Guesdon, A'
  'Leclaire, A'
  'Borel, M M'
  'Raveau, B'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    33
_journal_year                      1996
_journal_page_first                385
_journal_page_last                 396
_cell_length_a                     10.121(1)
_cell_length_b                     10.154(2)
_cell_length_c                     9.820(1)
_cell_angle_alpha                  90
_cell_angle_beta                   100.59(1)
_cell_angle_gamma                  90
_cell_volume                       992.0
_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
  P5+    5.000
  K1+    1.000
  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 0.34300(5) 0.07295(5) 0.13259(5) 1.  0 d
  Mo2   Mo5+   4 e 0.08681(4) 0.31723(5) 0.13985(5) 1.  0 d
  P1    P5+    4 e 0.4047(1) 0.3587(2) 0.3256(2) 1.  0 d
  P2    P5+    4 e 0.1244(1) 0.0604(2) 0.3484(2) 1.  0 d
  K1    K1+    2 a 0. 0. 0. 1.  0 d
  Cs1   Cs1+   4 e 0.75072(5) 0.19316(5) 0.25759(5) 1.  0 d
  K2    K1+    4 e 0.5001(5) 0.0301(5) 0.4977(5) 0.5  0 d
  O1    O2-    4 e 0.2763(5) -0.0612(5) 0.0448(6) 1.  0 d
  O2    O2-    4 e 0.4408(5) 0.1476(5) -0.0145(5) 1.  0 d
  O3    O2-    4 e 0.2624(4) 0.0261(5) 0.3114(5) 1.  0 d
  O4    O2-    4 e 0.5137(5) -0.0292(5) 0.2263(5) 1.  0 d
  O5    O2-    4 e 0.1998(4) 0.1895(5) 0.0872(5) 1.  0 d
  O6    O2-    4 e 0.4433(5) 0.2263(5) 0.2669(5) 1.  0 d
  O7    O2-    4 e -0.0604(5) 0.2620(5) 0.0466(6) 1.  0 d
  O8    O2-    4 e -0.0169(5) 0.4642(5) 0.2271(5) 1.  0 d
  O9    O2-    4 e 0.1400(4) 0.4540(4) 0.0066(5) 1.  0 d
  O10   O2-    4 e 0.0762(5) 0.2014(4) 0.3079(5) 1.  0 d
  O11   O2-    4 e 0.2576(4) 0.3917(5) 0.2779(5) 1.  0 d
_refine_ls_R_factor_all            0.033