#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007006.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_1007006
_chemical_name_systematic          'BARIUM CYCLO-TRIPHOSPHATE HEXAHYDRATE'
_chemical_formula_structural       'BA3 (P3 O9)2 (H2 O)6'
_chemical_formula_sum            'Ba3 H12 O24 P6'
_[local]_cod_chemical_formula_sum_orig 'H12 Ba3 O24 P6'
_publ_section_title                'Trimetaphosphate de baryum hexahydrate'
loop_
_publ_author_name
  'Masse, R'
  'Guitel, J C'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    32
_journal_year                      1976
_journal_page_first                1892
_journal_page_last                 1894
_cell_length_a                     7.547(4)
_cell_length_b                     11.975(6)
_cell_length_c                     13.068(8)
_cell_angle_alpha                  108.58(8)
_cell_angle_beta                   100.35(8)
_cell_angle_gamma                  95.54(8)
_cell_volume                       1086.2
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-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+   2 i -0.00342(6) 0.17132(3) 0.25678(4) 1.  0 d
  Ba2   Ba2+   2 i 0.42428(6) 0.97865(4) 0.30722(4) 1.  0 d
  Ba3   Ba2+   2 i 0.75844(4) 0.38922(4) 0.01922(3) 1.  0 d
  P1    P5+    2 i 0.1803(2) 0.2951(1) 0.0359(1) 1.  0 d
  P2    P5+    2 i 0.3771(2) 0.1142(1) -0.0739(1) 1.  0 d
  P3    P5+    2 i 0.4825(2) 0.2287(2) 0.1621(1) 1.  0 d
  P4    P5+    2 i 0.7935(2) 0.1811(2) 0.5170(1) 1.  0 d
  P5    P5+    2 i 0.0778(2) 0.1235(2) 0.6603(1) 1.  0 d
  P6    P5+    2 i 0.9209(2) 0.3352(2) 0.7452(1) 1.  0 d
  O1    O2-    2 i 0.4150(7) 0.1124(4) 0.0504(4) 1.  0 d
  O2    O2-    2 i 0.3721(7) 0.3247(4) 0.1230(3) 1.  0 d
  O3    O2-    2 i 0.2215(6) 0.1964(5) -0.0695(3) 1.  0 d
  O4    O2-    2 i 0.0854(7) 0.2597(4) 0.7373(4) 1.  0 d
  O5    O2-    2 i 0.8357(7) 0.3087(4) 0.6158(4) 1.  0 d
  O6    O2-    2 i -0.0197(7) 0.1302(4) 0.5426(4) 1.  0 d
  O7    O2-    2 i 0.1464(7) 0.4016(5) 0.0066(4) 1.  0 d
  O8    O2-    2 i 0.0312(7) 0.2385(5) 0.0731(4) 1.  0 d
  O9    O2-    2 i 0.2987(7) -0.0078(5) -0.1510(4) 1.  0 d
  O10   O2-    2 i 0.5409(7) 0.1764(5) -0.0933(4) 1.  0 d
  O11   O2-    2 i 0.6790(7) 0.2746(5) 0.1777(4) 1.  0 d
  O12   O2-    2 i 0.4057(7) 0.1979(5) 0.2476(4) 1.  0 d
  O13   O2-    2 i 0.6379(7) 0.1061(5) 0.5294(4) 1.  0 d
  O14   O2-    2 i 0.7817(6) 0.2012(4) 0.4103(4) 1.  0 d
  O15   O2-    2 i 0.9554(7) 0.0404(5) 0.6904(5) 1.  0 d
  O16   O2-    2 i 0.2681(6) 0.1071(5) 0.6549(4) 1.  0 d
  O17   O2-    2 i -0.0003(7) 0.4634(5) 0.7919(4) 1.  0 d
  O18   O2-    2 i 0.7858(6) 0.2845(5) 0.7951(4) 1.  0 d
  O19   O2-    2 i 0.1405(6) 0.9823(5) 0.1149(4) 1.  2 d
  O20   O2-    2 i 0.2798(7) 0.1885(6) 0.4424(4) 1.  2 d
  O21   O2-    2 i 0.4415(7) 0.4256(5) 0.8679(4) 1.  2 d
  O22   O2-    2 i 0.0935(13) 0.4161(6) 0.3512(6) 1.  2 d
  O23   O2-    2 i 0.2760(18) 0.5593(8) 0.5649(7) 1.  2 d
  O24   O2-    2 i 0.4751(14) 0.4114(11) 0.6425(8) 1.  2 d
_refine_ls_R_factor_all            0.042
_cod_database_code 1007006
_journal_paper_doi 10.1107/S0567740876006614