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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/1/1001393.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_1001393
_chemical_name_systematic
;
Potassium molybdenum(IV) tungsten(IV) phosphate *
;
_chemical_formula_structural       'K Mo W (P3 O12)'
_chemical_formula_sum              'K Mo O12 P3 W'
_publ_section_title
;
K Mo W P~3~ O~12~, a tunnel structure of the K Mo~2~ P~3~ O~12~ - type
;
loop_
_publ_author_name
  'Benmoussa, A'
  'Leclaire, A'
  'Grandin, A'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    45
_journal_year                      1989
_journal_page_first                1277
_journal_page_last                 1279
_cell_length_a                     8.8180(6)
_cell_length_b                     9.1574(8)
_cell_length_c                     12.3836(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1000.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b c m'
_symmetry_Int_Tables_number        57
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  'x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,y,1/2-z'
  '-x,1/2+y,z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo4+   4.000
  W4+    4.000
  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+   8 e 0.24595(3) 0.02674(3) 0.10083(2) 0.5  0 d
  W1    W4+    8 e 0.24595(3) 0.02674(3) 0.10083(2) 0.5  0 d
  K1    K1+    4 d -0.1788(7) 0.1620(5) 0.25 1.  0 d
  P1    P5+    4 c -0.0299(2) 0.25 0. 1.  0 d
  P2    P5+    8 e 0.4042(2) 0.3660(2) 0.1310(1) 1.  0 d
  O1    O2-    4 d 0.2071(8) 0.0184(8) 0.25 1.  0 d
  O2    O2-    8 e 0.1279(8) -0.1586(6) 0.0744(5) 1.  0 d
  O3    O2-    8 e 0.30128(6) 0.0411(5) -0.0620(4) 1.  0 d
  O4    O2-    8 e 0.3804(6) 0.2040(5) 0.1204(4) 1.  0 d
  O5    O2-    8 e 0.4309(6) -0.1031(6) 0.1204(4) 1.  0 d
  O6    O2-    8 e 0.0621(6) 0.1536(7) 0.0749(5) 1.  0 d
  O7    O2-    4 d 0.3526(9) 0.4138(8) 0.25 1.  0 d
_refine_ls_R_factor_all            0.035