#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007022.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_1007022
_chemical_name_systematic          'Barium potassium cyclo-triphosphate hydrate'
_chemical_formula_structural       'BA K P3 O9 (H2 O)'
_chemical_formula_sum            'Ba H2 K O10 P3'
_[local]_cod_chemical_formula_sum_orig 'H2 Ba K O10 P3'
_publ_section_title
;
Structure cristalline du trimetaphosphate de baryum-potassium
monohydrate:  Ba K P~3~ O~9~ (H~2~ O)
;
loop_
_publ_author_name
  'Seethanen, D'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    34
_journal_year                      1978
_journal_page_first                1091
_journal_page_last                 1093
_cell_length_a                     7.34(1)
_cell_length_b                     17.77(2)
_cell_length_c                     7.18(1)
_cell_angle_alpha                  90
_cell_angle_beta                   95.24(5)
_cell_angle_gamma                  90
_cell_volume                       932.6
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  K1+    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
  Ba1   Ba2+   4 e 0.2356(4) 0.0445(2) 0.1420(4) 1.  0 d
  K1    K1+    4 e 0.3962(15) 0.2459(6) 0.4882(14) 1.  0 d
  P1    P5+    4 e 0.2548(16) 0.3919(6) 0.8079(15) 1.  0 d
  P2    P5+    4 e 0.3852(17) 0.2509(7) 0.9935(17) 1.  0 d
  P3    P5+    4 e 0.0437(16) 0.1053(7) 0.6172(17) 1.  0 d
  O1    O2-    4 e 0.2428(42) 0.3040(15) 0.8697(44) 1.  0 d
  O2    O2-    4 e 0.3617(38) 0.4284(13) -0.0015(36) 1.  0 d
  O3    O2-    4 e 0.4750(38) 0.3092(17) 0.1529(39) 1.  0 d
  O4    O2-    4 e 0.0637(40) 0.4200(15) 0.7914(42) 1.  0 d
  O5    O2-    4 e 0.3668(46) 0.3982(19) 0.6427(44) 1.  0 d
  O6    O2-    4 e 0.5275(42) 0.2230(18) 0.8809(44) 1.  0 d
  O7    O2-    4 e 0.2694(37) 0.1972(15) 0.0881(35) 1.  0 d
  O8    O2-    4 e 0.0432(41) 0.0638(17) 0.7944(42) 1.  0 d
  O9    O2-    4 e 0.7047(39) 0.3957(17) 0.0064(41) 1.  0 d
  O10   O2-    4 e 0.4983(41) 0.0729(16) 0.0831(42) 1.  2 d
  H1    H1+    4 e -1. -1. -1. 2.  0 dum
_refine_ls_R_factor_all            0.064
_cod_database_code 1007022