#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001554.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_1001554
_chemical_name_systematic          'Potassium tecto-molybdophosphate hydrate *'
_chemical_formula_structural       'K1.5 (Mo2 P2 O10) (H2 O)'
_chemical_formula_sum              'H2 K1.5 Mo2 O11 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                     9.721(2)
_cell_length_b                     9.805(3)
_cell_length_c                     12.329(3)
_cell_angle_alpha                  90
_cell_angle_beta                   128.73(2)
_cell_angle_gamma                  90
_cell_volume                       916.7
_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+   5.000
  Mo4+   3.500
  K1+    1.000
  P5+    5.000
  O2-   -2.000
  H1+    1.000
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 0.24381(6) 0.19915(6) 0.16639(5) 1.  0 d
  Mo2   Mo4+   4 e -0.01509(6) 0.03244(6) 0.39774(5) 1.  0 d
  K1    K1+    2 b 0.5 0. 0. 1.  0 d
  K2    K1+    4 e 0.6834(3) 0.3472(3) 0.1538(2) 1.  0 d
  P1    P5+    4 e 0.1511(2) 0.3098(2) 0.3600(1) 1.  0 d
  P2    P5+    4 e 0.6278(2) 0.0124(2) 0.3415(2) 1.  0 d
  O1    O2-    4 e 0.1031(7) 0.0724(7) 0.1236(6) 1.  0 d
  O2    O2-    4 e 0.2825(5) 0.2555(6) 0.3406(5) 1.  0 d
  O3    O2-    4 e 0.2664(6) 0.1606(6) 0.0183(4) 1.  0 d
  O4    O2-    4 e 0.0622(6) 0.3501(6) 0.0589(5) 1.  0 d
  O5    O2-    4 e 0.4660(6) 0.0933(6) 0.2988(5) 1.  0 d
  O6    O2-    4 e 0.4280(6) 0.3685(6) 0.2172(5) 1.  0 d
  O7    O2-    4 e 0.0037(6) 0.2105(6) 0.3144(5) 1.  0 d
  O8    O2-    4 e -0.0707(6) -0.0582(6) 0.2225(5) 1.  0 d
  O9    O2-    4 e 0.2434(5) -0.0076(6) 0.4961(4) 1.  0 d
  O10   O2-    4 e -0.2797(6) 0.0837(6) 0.2902(5) 1.  0 d
  O11   O2-    4 e 0.7239(9) 0.3311(9) 0.5063(7) 1.  2 d
  H1    H1+    4 e -1. -1. -1. 2.  0 dum
_refine_ls_R_factor_all            0.041
_cod_database_code 1001554