#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008869.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_1008869
_chemical_name_systematic          'Silver cyclohexaphosphate hydrate'
_chemical_formula_structural       'Ag6 (P6 O18) (H2 O)'
_chemical_formula_sum              'H2 Ag6 O19 P6'
_publ_section_title
;
Crystal data and crystal structure of silver cyclohexaphosphate
monohydrate: Ag6 P6 O18 * H2 O
;
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 H'
loop_
_publ_author_name                  'Averbuch-Pouchot, M T'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_coden_ASTM                ZEKRDZ
_journal_volume                    189
_journal_year                      1989
_journal_page_first                17
_journal_page_last                 23
_cell_length_a                     14.807(10)
_cell_length_b                     14.807(10)
_cell_length_c                     6.597(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1252.6
_cell_formula_units_Z              3
_exptl_crystal_density_meas        4.5
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x,2/3-y,2/3-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '2/3+x-y,1/3+x,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ag1+   1.000
  P5+    5.000
  O2-   -2.000
  H1+    1.000
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
  Ag1   Ag1+  18 f 0.92873(3) 0.39399(2) 0.91249(5) 1.  0 d
  P1    P5+   18 f 0.96039(6) 0.16535(6) 0.0630(1) 1.  0 d
  O1    O2-   18 f 0.5474(2) 0.3769(2) 0.4238(4) 1.  0 d
  O2    O2-   18 f 0.5762(2) 0.5492(2) 0.2874(5) 1.  0 d
  O3    O2-   18 f 0.8609(2) 0.3226(2) 0.5968(4) 1.  0 d
  O4    O2-    6 c 0. 0. 0.478(4) 0.5  2 d
  H1    H1+   18 f -1. -1. -1. 0.333  0 dum
_refine_ls_R_factor_all            0.035