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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001642.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_1001642
_chemical_name_systematic
;
Dipotassium dimolybdenum tetraoxide diphosphate - $-beta
;
_chemical_formula_structural       'K2 Mo2 O4 (P2 O7)'
_chemical_formula_sum              'K2 Mo2 O11 P2'
_publ_section_title
;
A molybdenum(V) diphosphate with a tunnel structure: $-beta-K2 Mo2 O4
P2 O7
;
loop_
_publ_author_name
  'Guesdon, A'
  'Leclaire, A'
  'Borel, M M'
  'Grandin, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    114
_journal_year                      1995
_journal_page_first                481
_journal_page_last                 485
_cell_length_a                     9.314(1)
_cell_length_b                     8.8679(9)
_cell_length_c                     10.954(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       904.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b c n'
_symmetry_Int_Tables_number        60
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  'x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Mo5+   5.000
  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
  K1    K1+    8 d 0.2954(2) -0.0097(3) 0.4123(2) 1.  0 d
  Mo1   Mo5+   8 d 0.07834(7) 0.23067(7) 0.15380(6) 1.  0 d
  P1    P5+    8 d 0.4302(2) 0.3233(2) 0.1273(2) 1.  0 d
  O1    O2-    8 d 0.0804(7) 0.4210(6) 0.1377(5) 1.  0 d
  O2    O2-    8 d 0.1262(6) 0.2022(7) 0.3234(5) 1.  0 d
  O3    O2-    8 d 0.0494(6) 0.2005(8) -0.0345(5) 1.  0 d
  O4    O2-    8 d 0.3005(6) 0.2246(8) 0.1027(5) 1.  0 d
  O5    O2-    8 d 0.1080(6) -0.0144(7) 0.1443(7) 1.  0 d
  O6    O2-    4 c 0.5 0.259(1) 0.25 1.  0 d
_refine_ls_R_factor_all            0.035
_cod_database_code 1001642