#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007153.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_1007153
_chemical_name_systematic          'Barium sodium trimetaphosphate trihydrate'
_chemical_formula_structural       'Ba Na P3 O9 (H2 O)3'
_chemical_formula_sum            'Ba H6 Na O12 P3'
_[local]_cod_chemical_formula_sum_orig 'H6 Ba Na O12 P3'
_publ_section_title
;
Structure du trimataphosphate de barium - sodium trihydrate
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    43
_journal_year                      1987
_journal_page_first                390
_journal_page_last                 392
_cell_length_a                     7.067(3)
_cell_length_b                     9.071(3)
_cell_length_c                     9.906(4)
_cell_angle_alpha                  116.46(5)
_cell_angle_beta                   95.97(5)
_cell_angle_gamma                  74.03(5)
_cell_volume                       546.4
_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
  Na1+   1.000
  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 0.05022(2) 0.23647(2) 0.19124(2) 1.  0 d
  P1    P5+    2 i 0.1428(1) 0.68964(8) 0.41784(7) 1.  0 d
  P2    P5+    2 i 0.1988(1) 0.77392(8) 0.17849(7) 1.  0 d
  P3    P5+    2 i 0.4572(1) 0.47217(8) 0.19898(7) 1.  0 d
  Na1   Na1+   2 i 0.7816(2) 0.6331(2) 0.1316(2) 1.  0 d
  O1    O2-    2 i 0.1391(3) 0.8208(2) 0.3485(2) 1.  0 d
  O2    O2-    2 i -0.0029(3) 0.5887(3) 0.3368(3) 1.  0 d
  O3    O2-    2 i 0.8652(4) 0.2174(3) 0.4164(2) 1.  0 d
  O4    O2-    2 i 0.4043(3) 0.6291(2) 0.1531(2) 1.  0 d
  O5    O2-    2 i 0.0538(3) 0.6939(3) 0.0694(2) 1.  0 d
  O6    O2-    2 i 0.2464(4) 0.9238(3) 0.1807(3) 1.  0 d
  O7    O2-    2 i 0.3653(3) 0.5671(2) 0.3689(2) 1.  0 d
  O8    O2-    2 i 0.3529(3) 0.3405(3) 0.1017(3) 1.  0 d
  O9    O2-    2 i 0.6741(3) 0.4278(3) 0.2089(3) 1.  0 d
  O10   O2-    2 i 0.6502(5) 0.9318(4) 0.2887(4) 1.  0 d
  O11   O2-    2 i 0.7625(4) 0.0293(3) 0.0773(3) 1.  0 d
  O12   O2-    2 i 0.3113(4) 0.2802(4) 0.4356(3) 1.  0 d
  H1    H1+    2 i 0.54(1) -0.012(8) 0.321(8) 1.  0 d
  H2    H1+    2 i 0.73(1) 0.002(9) 0.326(8) 1.  0 d
  H3    H1+    2 i 0.72(1) 0.001(7) 0.136(7) 1.  0 d
  H4    H1+    2 i 0.347(9) 0.916(7) 0.959(7) 1.  0 d
  H5    H1+    2 i 0.25(1) 0.303(8) 0.514(7) 1.  0 d
  H6    H1+    2 i 0.38(1) 0.332(3) 0.455(7) 1.  0 d
_refine_ls_R_factor_all            0.028
_cod_database_code 1007153