#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001425.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_1001425
_chemical_name_systematic
;
Potassium dimolybdo(V)phosphate diphosphate - $-beta
;
_chemical_formula_structural       'K (Mo2 P O6) (P2 O7)'
_chemical_formula_sum              'K Mo2 O13 P3'
_publ_section_title
;
Structure of a Molybdenum(V) Phosphate $-beta-KMo~2~P~3~O~13~
;
loop_
_publ_author_name
  'Leclaire, A'
  'Borel, M M'
  'Grandin, A'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    46
_journal_year                      1990
_journal_page_first                2009
_journal_page_last                 2011
_cell_length_a                     9.701(3)
_cell_length_b                     18.848(2)
_cell_length_c                     6.389(5)
_cell_angle_alpha                  90
_cell_angle_beta                   106.96(3)
_cell_angle_gamma                  90
_cell_volume                       1117.4
_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
  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 0.06417(4) 0.16238(2) 0.38290(6) 1.  0 d
  Mo2   Mo5+   4 e 0.61627(4) 0.37300(2) 0.18747(6) 1.  0 d
  P1    P5+    4 e 0.2970(1) 0.59086(6) 0.2686(2) 1.  0 d
  P2    P5+    4 e 0.3053(1) 0.46506(6) 0.0082(2) 1.  0 d
  P3    P5+    4 e -0.0343(1) 0.32612(6) 0.3404(2) 1.  0 d
  K1    K1+    4 e 0.0521(3) 0.0034(2) -0.0242(5) 0.5  0 d
  K2    K1+    4 e 0.3615(3) 0.1648(2) 0.0416(6) 0.5  0 d
  O1    O2-    4 e 0.2141(3) 0.2106(2) 0.4483(5) 1.  0 d
  O2    O2-    4 e 0.0605(3) 0.1522(2) 0.0685(5) 1.  0 d
  O3    O2-    4 e 0.0528(3) 0.1512(2) 0.6864(4) 1.  0 d
  O4    O2-    4 e 0.5127(3) 0.0632(2) 0.4154(5) 1.  0 d
  O5    O2-    4 e -0.0708(3) 0.2474(2) 0.3228(5) 1.  0 d
  O6    O2-    4 e -0.1395(3) 0.1066(2) 0.2804(5) 1.  0 d
  O7    O2-    4 e 0.5773(3) 0.2874(2) 0.1931(6) 1.  0 d
  O8    O2-    4 e 0.6249(3) 0.3715(2) -0.1270(4) 1.  0 d
  O9    O2-    4 e 0.6171(3) 0.4000(2) 0.4936(4) 1.  0 d
  O10   O2-    4 e 0.8296(3) 0.3706(2) 0.2885(5) 1.  0 d
  O11   O2-    4 e 0.4079(3) 0.4036(2) 0.0837(5) 1.  0 d
  O12   O2-    4 e 0.6573(3) 0.4856(2) 0.1502(5) 1.  0 d
  O13   O2-    4 e 0.3087(3) 0.5073(2) 0.2258(5) 1.  0 d
_refine_ls_R_factor_all            0.025