#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001620.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_1001620
_chemical_name_systematic          'Potassium phyllo-molybdophosphate *'
_chemical_formula_structural       'K (Mo3 P2 O14)'
_chemical_formula_sum              'K Mo3 O14 P2'
_publ_section_title
;
A mixed-valent molybdenum monophosphate with a layer structure:
KMo~3~P~2~O~14~
;
loop_
_publ_author_name
  'Guesdon, A'
  'Borel, M M'
  'Leclaire, A'
  'Grandin, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    109
_journal_year                      1994
_journal_page_first                145
_journal_page_last                 151
_cell_length_a                     8.599(2)
_cell_length_b                     6.392(1)
_cell_length_c                     10.602(2)
_cell_angle_alpha                  90
_cell_angle_beta                   111.65(2)
_cell_angle_gamma                  90
_cell_volume                       541.6
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo6+   5.670
  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   Mo6+   2 e 0.23363(8) 0.25 0.00971(8) 1.  0 d
  Mo2   Mo6+   2 e 0.24876(8) 0.25 0.32984(8) 1.  0 d
  Mo3   Mo6+   2 e 0.84014(8) 0.25 0.38009(8) 1.  0 d
  P1    P5+    2 e 0.8530(2) 0.25 0.0650(2) 1.  0 d
  P2    P5+    2 e 0.1120(3) 0.75 0.2998(2) 1.  0 d
  K1    K1+    2 e 0.4841(3) 0.75 0.2483(2) 1.  0 d
  O1    O2-    2 e 0.3904(9) 0.25 -0.0467(9) 1.  0 d
  O2    O2-    2 e 0.0373(8) 0.25 -0.1656(8) 1.  0 d
  O3    O2-    4 f 0.2170(6) 0.5597(8) 0.0265(5) 1.  0 d
  O4    O2-    2 e 0.3539(7) 0.25 0.2049(7) 1.  0 d
  O5    O2-    2 e 0.0438(8) 0.25 0.1169(7) 1.  0 d
  O6    O2-    2 e 0.4165(8) 0.25 0.4731(7) 1.  0 d
  O7    O2-    2 e 0.0710(7) 0.25 0.3876(7) 1.  0 d
  O8    O2-    4 f 0.2252(5) 0.5619(5) 0.3096(5) 1.  0 d
  O9    O2-    4 f 0.7219(7) 0.037(1) 0.3719(6) 1.  0 d
  O10   O2-    2 e 0.7896(9) 0.25 0.1801(8) 1.  0 d
  O11   O2-    2 e 0.9544(9) 0.25 0.5843(7) 1.  0 d
_refine_ls_R_factor_all            0.042