#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001555.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_1001555
_chemical_name_systematic          'Potassium tecto-vanadatophosphate *'
_chemical_formula_structural       'K7.333 (V10 P12 O48.667)'
_chemical_formula_sum              'K7.333 O48.667 P12 V10'
_publ_section_title
;
Langbeinite, a host lattice for "V~3~O" clusters: the trivalent
vanadium phosphate K~11~V~15~P~18~O~73~
;
loop_
_publ_author_name
  'Benmoussa, A'
  'Borel, M M'
  'Grandin, A'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    97
_journal_year                      1992
_journal_page_first                314
_journal_page_last                 318
_cell_length_a                     9.896(1)
_cell_length_b                     9.896(1)
_cell_length_c                     9.896(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       969.1
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 21 3'
_symmetry_Int_Tables_number        198
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  '1/2+x,1/2-y,-z'
  '1/2+y,1/2-z,-x'
  '1/2+z,1/2-x,-y'
  '-x,1/2+y,1/2-z'
  '-y,1/2+z,1/2-x'
  '-z,1/2+x,1/2-y'
  '1/2-x,-y,1/2+z'
  '1/2-y,-z,1/2+x'
  '1/2-z,-x,1/2+y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  P5+    5.000
  V3+    3.000
  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
  P1    P5+   12 b 0.4804(1) 0.7101(1) 0.3753(1) 1.  0 d
  V1    V3+    4 a 0.66315(8) 0.66315(8) 0.66315(8) 1.  0 d
  V2    V3+    4 a 0.39579(9) 0.39579(9) 0.39579(9) 1.  0 d
  V3    V3+   12 b 0.4674(5) 0.1742(5) 0.5895(5) 0.1667  0 d
  K1    K1+    4 a 0.1812(2) 0.1812(2) 0.1812(2) 1.  0 d
  K2    K1+    4 a 0.9562(2) 0.9562(2) 0.9562(2) 0.8333  0 d
  O1    O2-   12 b 0.5993(5) 0.8337(4) 0.7494(5) 1.  0 d
  O2    O2-   12 b 0.4552(5) 0.3018(4) 0.2300(4) 1.  0 d
  O3    O2-   12 b 0.4905(4) 0.5632(4) 0.3288(4) 1.  0 d
  O4    O2-   12 b 0.5599(5) 0.7336(4) 0.5061(4) 1.  0 d
  O5    O2-    4 a -0.016(3) -0.016(3) -0.016(3) 0.1667  0 d
_refine_ls_R_factor_all            0.03
_cod_database_code 1001555