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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001406.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_1001406
_chemical_name_systematic
;
Potassium molybdenum(III) diphosphate (0.25/1/1)
;
_chemical_formula_structural       'K0.25 Mo (P2 O7)'
_chemical_formula_sum              'K.25 Mo O7 P2'
_publ_section_title
;
Two Molybdenum Diphosphates with a Tunnel Structure Involving Mo(III):
K Mo P~2~ O~7~ and K~.17~ Mo P~2~ O~7~
;
loop_
_publ_author_name
  'Leclaire, a'
  'Borel, M M'
  'Grandin, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    78
_journal_year                      1989
_journal_page_first                220
_journal_page_last                 226
_cell_length_a                     21.278(2)
_cell_length_b                     21.278(2)
_cell_length_c                     4.9209(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2228.0
_cell_formula_units_Z              16
_symmetry_space_group_name_H-M     'I 41/a Z'
_symmetry_Int_Tables_number        88
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2-y,z'
  '3/4-y,1/4+x,1/4+z'
  '1/4+y,1/4-x,1/4+z'
  '-x,-y,-z'
  'x,1/2+y,-z'
  '1/4+y,3/4-x,3/4-z'
  '3/4-y,3/4+x,3/4-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/4-y,3/4+x,3/4+z'
  '3/4+y,3/4-x,3/4+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '3/4+y,1/4-x,1/4-z'
  '1/4-y,1/4+x,1/4-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo4+   3.750
  K1+    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   Mo4+  16 f 0.14319(6) 0.13582(6) 0.44610(29) 1.  0 d
  K1    K1+    8 e 0. 0.25 -0.29271(677) 0.5  0 d
  P1    P5+   16 f 0.24790(17) 0.14298(17) -0.06027(100) 1.  0 d
  P2    P5+   16 f 0.14599(17) 0.29314(17) 0.32871(88) 1.  0 d
  O1    O2-   16 f 0.07789(5) 0.10227(53) 0.18103(174) 1.  0 d
  O2    O2-   16 f 0.20690(51) 0.16774(53) 0.71963(264) 1.  0 d
  O3    O2-   16 f 0.15571(49) 0.04520(49) 0.59595(270) 1.  0 d
  O4    O2-   16 f 0.13098(58) 0.22445(53) 0.29148(302) 1.  0 d
  O5    O2-   16 f 0.21145(55) 0.11480(54) 0.17383(290) 1.  0 d
  O6    O2-   16 f 0.28481(45) 0.20258(54) 0.04863(282) 1.  0 d
  O7    O2-   16 f 0.07359(61) 0.14914(53) 0.71896(272) 1.  0 d
_refine_ls_R_factor_all            0.063