#------------------------------------------------------------------------------
#$Date: 2013-11-26 15:37:51 +0200 (Tue, 26 Nov 2013) $
#$Revision: 91022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007024.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_1007024
_chemical_name_systematic          'Barium dihydrogenphosphate'
_chemical_formula_structural       'BA (H2 P O4)2'
_chemical_formula_sum            'Ba H4 O8 P2'
_[local]_cod_chemical_formula_sum_orig 'H4 Ba O8 P2'
_publ_section_title
;
Structure de la forme triclinique du monophosphate acide de baryum
;
loop_
_publ_author_name
  'Durif, A'
  'Guitel, J C'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    34
_journal_year                      1978
_journal_page_first                1671
_journal_page_last                 1672
_cell_length_a                     8.032(5)
_cell_length_b                     7.013(5)
_cell_length_c                     7.202(5)
_cell_angle_alpha                  109.36(8)
_cell_angle_beta                   104.46(8)
_cell_angle_gamma                  96.00(8)
_cell_volume                       362.7
_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 0.09233(4) 0.26660(4) 0.29441(4) 1.  0 d
  P1    P5+    2 i 0.4230(2) 0.7101(2) 0.8014(2) 1.  0 d
  P2    P5+    2 i 0.0966(2) 0.7601(2) 0.2755(2) 1.  0 d
  O1    O2-    2 i 0.2207(6) 0.6134(7) 0.2002(7) 1.  1 d
  O2    O2-    2 i -0.0160(6) 0.1558(6) 0.8835(6) 1.  0 d
  O3    O2-    2 i 0.0162(5) 0.3609(6) 0.6498(6) 1.  0 d
  O4    O2-    2 i 0.3846(5) 0.1679(6) 0.1513(6) 1.  1 d
  O5    O2-    2 i 0.2154(6) 0.9600(6) 0.4632(6) 1.  1 d
  O6    O2-    2 i 0.2919(5) 0.8498(6) 0.7927(6) 1.  0 d
  O7    O2-    2 i 0.4230(6) 0.6361(7) -0.0224(7) 1.  1 d
  O8    O2-    2 i 0.3904(6) 0.5305(6) 0.5953(6) 1.  0 d
_refine_ls_R_factor_all            0.033
_cod_database_code 1007024