#------------------------------------------------------------------------------
#$Date: 2013-11-26 15:37:51 +0200 (Tue, 26 Nov 2013) $
#$Revision: 91022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007162.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_1007162
_chemical_name_systematic          'Barium cyclo-triphosphate tetrahydrate'
_chemical_formula_structural       'Ba3 (P3 O9)2 (H2 O)4'
_chemical_formula_sum            'Ba3 H8 O22 P6'
_[local]_cod_chemical_formula_sum_orig 'H8 Ba3 O22 P6'
_publ_section_title
;
Crystal structure of barium cyclotriphosphate tetrahydrate, Ba~3~ (P
O~9~)~3~ (H~2~ O)~4~
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_coden_ASTM                ZEKRDZ
_journal_volume                    174
_journal_year                      1986
_journal_page_first                219
_journal_page_last                 224
_cell_length_a                     16.09(1)
_cell_length_b                     8.368(5)
_cell_length_c                     7.717(3)
_cell_angle_alpha                  90
_cell_angle_beta                   95.38(5)
_cell_angle_gamma                  90
_cell_volume                       1034.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-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+   4 i 0.19029(3) 0. 0.95150(7) 0.75  0 d
  Ba2   Ba2+   4 i 0.04701(6) 0. 0.4317(1) 0.75  0 d
  P1    P5+    8 j 0.13574(9) 0.3311(2) 0.7000(2) 1.  0 d
  P2    P5+    4 i 0.3080(1) 0. 0.5976(3) 1.  0 d
  O1    O2-    8 j 0.1545(3) 0.3507(5) 0.4997(5) 1.  0 d
  O2    O2-    8 j 0.2143(3) 0.3147(6) 0.8157(6) 1.  0 d
  O3    O2-    8 j 0.0735(3) 0.2025(6) 0.7069(6) 1.  0 d
  O4    O2-    4 i 0.0926(4) 0.5 0.7327(8) 1.  0 d
  O5    O2-    4 i 0.3465(5) 0. 0.7812(9) 1.  0 d
  O6    O2-    4 i 0.2158(5) 0. 0.575(1) 1.  0 d
  O7    O2-    8 j 0.0788(4) 0.2067(9) 0.1154(8) 1.  2 d
_refine_ls_R_factor_all            0.038
_cod_database_code 1007162