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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007199.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_1007199
_chemical_name_systematic          'Barium cyclo-hexaphosphate octahydrate'
_chemical_formula_structural       'Ba3 (P6 O18) (H2 O)8'
_chemical_formula_sum            'Ba3 H16 O26 P6'
_[local]_cod_chemical_formula_sum_orig 'H16 Ba3 O26 P6'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. XIX. Structure of barium
cyclo-hexaphosphate octahydrate
;
loop_
_publ_author_name
  'Rzaigui, M'
  'Averbuch-Pouchot, M'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    48
_journal_year                      1992
_journal_page_first                241
_journal_page_last                 243
_cell_length_a                     20.98(2)
_cell_length_b                     7.227(3)
_cell_length_c                     17.44(1)
_cell_angle_alpha                  90
_cell_angle_beta                   119.56(3)
_cell_angle_gamma                  90
_cell_volume                       2300.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  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
  Ba1   Ba2+   8 f 0.29249(2) 0.89119(5) 0.71863(2) 1.  0 d
  Ba2   Ba2+   4 e 0. 0.26714(8) 0.75 1.  0 d
  P1    P5+    8 f 0.12812(8) 0.8848(2) 0.7833(1) 1.  0 d
  P2    P5+    8 f 0.46599(8) 0.8279(3) 0.3701(1) 1.  0 d
  P3    P5+    8 f 0.37650(8) 0.1503(2) 0.5828(1) 1.  0 d
  O1    O2-    8 f 0.3733(3) 0.3394(7) 0.6286(3) 1.  0 d
  O2    O2-    8 f 0.3130(2) 0.2796(7) 0.7222(3) 1.  0 d
  O3    O2-    8 f 0.3743(3) 0.5911(7) 0.7222(3) 1.  0 d
  O4    O2-    8 f 0.4431(3) -0.0167(7) 0.8343(3) 1.  0 d
  O5    O2-    8 f 0.4351(3) 0.2565(9) 0.9222(3) 1.  0 d
  O6    O2-    8 f 0.4472(2) 0.8127(8) 0.0725(3) 1.  0 d
  O7    O2-    8 f 0.3873(3) 0.0068(7) 0.1425(3) 1.  0 d
  O8    O2-    8 f 0.3138(3) 0.1509(8) 0.4908(3) 1.  0 d
  O9    O2-    8 f 0.4513(2) 0.3101(7) 0.7903(3) 1.  0 d
  O10   O2-    8 f 0.1979(2) 0.5914(8) 0.6366(3) 1.  2 d
  O11   O2-    8 f 0.2206(3) 0.1019(9) 0.0265(4) 1.  2 d
  O12   O2-    8 f 0.1658(3) 0.8670(9) 0.1343(4) 1.  2 d
  O13   O2-    8 f 0.4432(4) 0.361(1) 0.0767(4) 1.  2 d
  H1    H1+    8 f -1. -1. -1. 8.  0 dum
_refine_ls_R_factor_all            0.041
_cod_database_code 1007199