#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001517.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_1001517
_chemical_name_systematic          'Potassium molybdenum(V) diphosphate'
_chemical_formula_structural       'K Mo (P2 O8)'
_chemical_formula_sum              'K Mo O8 P2'
_publ_section_title
;
Crystal structure of the molybdenum(V) diphosphate KMoP~2~O~8~ isotypic
with KNbP~2~O~8~
;
loop_
_publ_author_name
  'Gueho, C'
  'Borel, M M'
  'Grandin, A'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_coden_ASTM                ZAACAB
_journal_volume                    615
_journal_year                      1992
_journal_page_first                104
_journal_page_last                 108
_cell_length_a                     5.0862(4)
_cell_length_b                     11.720(1)
_cell_length_c                     11.486(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90.91(1)
_cell_angle_gamma                  90
_cell_volume                       684.6
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo5+   5.000
  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   Mo5+   4 e 0.2618(1) 0.11949(6) 0.16603(5) 1.  0 d
  K1    K1+    4 e 0.2761(4) 0.3674(2) 0.9471(2) 1.  0 d
  P1    P5+    4 e 0.2666(4) 0.1940(2) 0.6473(2) 1.  0 d
  P2    P5+    4 e 0.2515(4) 0.0631(2) 0.8637(2) 1.  0 d
  O1    O2-    4 e 0.184(1) 0.1045(6) -0.0173(5) 1.  0 d
  O2    O2-    4 e -0.067(1) 0.0273(5) 0.1862(5) 1.  0 d
  O3    O2-    4 e 0.049(1) 0.2626(6) 0.1406(6) 1.  0 d
  O4    O2-    4 e 0.216(1) 0.1745(5) 0.7839(5) 1.  0 d
  O5    O2-    4 e 0.463(1) -0.0273(5) 0.1484(6) 1.  0 d
  O6    O2-    4 e 0.231(1) 0.0869(5) 0.5799(6) 1.  0 d
  O7    O2-    4 e 0.317(1) 0.1358(7) 0.3092(5) 1.  0 d
  O8    O2-    4 e 0.572(1) 0.2122(6) 0.1137(6) 1.  0 d
_refine_ls_R_factor_all            0.039