#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001726.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_1001726
_chemical_name_systematic
;
Potassium caesium molybdenum oxide phosphate (0.4/1.5/2/3/2)
;
_chemical_formula_structural       'K0.425 Cs1.5 Mo2 O3 (P O4)2'
_chemical_formula_sum            'Cs1.5 K0.425 Mo2 O11 P2'
_[local]_cod_chemical_formula_sum_orig 'Cs1.5 K.425 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                     10.159(5)
_cell_length_b                     10.103(3)
_cell_length_c                     10.003(2)
_cell_angle_alpha                  90
_cell_angle_beta                   99.48(3)
_cell_angle_gamma                  90
_cell_volume                       1012.7
_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+   5.037
  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 0.3395(3) 0.0772(3) 0.1254(3) 1.  0 d
  Mo2   Mo5+   4 e 0.0868(3) 0.3228(3) 0.1394(3) 1.  0 d
  P1    P5+    4 e 0.4026(9) 0.3620(9) 0.3213(9) 1.  0 d
  P2    P5+    4 e 0.1209(9) 0.0668(9) 0.3414(9) 1.  0 d
  K1    K1+    2 a 0. 0. 0. 0.85  0 d
  Cs1   Cs1+   4 e 0.7522(3) 0.1974(2) 0.2625(3) 1.  0 d
  Cs2   Cs1+   4 e 0.5043(8) 0.0262(5) 0.5007(9) 0.5  0 d
  O1    O2-    4 e 0.276(2) -0.056(2) 0.046(2) 1.  0 d
  O2    O2-    4 e 0.430(2) 0.161(2) -0.025(2) 1.  0 d
  O3    O2-    4 e 0.253(2) 0.031(2) 0.296(2) 1.  0 d
  O4    O2-    4 e 0.513(2) -0.024(2) 0.213(2) 1.  0 d
  O5    O2-    4 e 0.194(2) 0.192(2) 0.089(2) 1.  0 d
  O6    O2-    4 e 0.444(2) 0.234(2) 0.253(2) 1.  0 d
  O7    O2-    4 e -0.057(2) 0.267(2) 0.051(2) 1.  0 d
  O8    O2-    4 e -0.010(2) 0.476(3) 0.226(2) 1.  0 d
  O9    O2-    4 e 0.139(2) 0.453(2) .000(2) 1.  0 d
  O10   O2-    4 e 0.074(2) 0.211(2) 0.311(2) 1.  0 d
  O11   O2-    4 e 0.256(3) 0.400(2) 0.266(2) 1.  0 d
_refine_ls_R_factor_all            0.055