#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008428.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_1008428
_chemical_name_systematic          'Potassium cyclo-hexaphosphate'
_chemical_formula_structural       'K6 (P6 O18)'
_chemical_formula_sum              'K6 O18 P6'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. I. Structure of anhydrous
potassium cyclo-hexaphosphate
;
loop_
_publ_author_name                  'Averbuch-Pouchot, M T'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    45
_journal_year                      1989
_journal_page_first                1273
_journal_page_last                 1275
_cell_length_a                     15.753(6)
_cell_length_b                     15.753(6)
_cell_length_c                     15.753(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3909.2
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P a -3'
_symmetry_Int_Tables_number        205
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  'y,z,x'
  '1/2-y,-z,1/2+x'
  '1/2+y,1/2-z,-x'
  '-y,1/2+z,1/2-x'
  'z,x,y'
  '-z,1/2+x,1/2-y'
  '1/2-z,-x,1/2+y'
  '1/2+z,1/2-x,-y'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
  '-y,-z,-x'
  '1/2+y,z,1/2-x'
  '1/2-y,1/2+z,x'
  'y,1/2-z,1/2+x'
  '-z,-x,-y'
  'z,1/2-x,1/2+y'
  '1/2+z,x,1/2-y'
  '1/2-z,1/2+x,y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  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
  K1    K1+    4 b 0. 0. 0.5 1.  0 d
  K2    K1+    4 a 0.5 0. 0.5 1.  0 d
  K3    K1+    8 c 0.73249(3) 0.73249(3) 0.73249(3) 1.  0 d
  K4    K1+   24 d 0.75612(3) 0.62017(3) 0.94141(3) 1.  0 d
  K5    K1+    8 c 0.12827(3) 0.12827(3) 0.12827(3) 1.  0 d
  P1    P5+   24 d 0.57798(3) 0.55892(3) 0.77471(3) 1.  0 d
  P2    P5+   24 d 0.65484(3) 0.82806(3) 0.95358(3) 1.  0 d
  O1    O2-   24 d 0.59398(9) 0.5116(1) 0.6851(1) 1.  0 d
  O2    O2-   24 d 0.5236(1) 0.63882(9) 0.7443(1) 1.  0 d
  O3    O2-   24 d 0.5241(1) 0.5033(1) 0.8271(1) 1.  0 d
  O4    O2-   24 d 0.6587(1) 0.5923(1) 0.8088(1) 1.  0 d
  O5    O2-   24 d 0.5748(1) 0.8556(1) 0.9129(1) 1.  0 d
  O6    O2-   24 d 0.7251(1) 0.7959(1) 0.9003(1) 1.  0 d
_refine_ls_R_factor_all            0.023
_cod_database_code 1008428