#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008030.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_1008030
_chemical_name_systematic          'Barium catena-phosphate - $-gamma'
_chemical_formula_structural       'Ba (P O3)2'
_chemical_formula_sum              'Ba O6 P2'
_publ_section_title
;
Structure cristalline du polyphosphate de Baryum $-gamma: Ba (P
O~3~)~2~ $-gamma
;
loop_
_publ_author_name
  'Coing-Boyat, J'
  'Averbuch-Pouchot, M T'
  '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                2689
_journal_page_last                 2692
_cell_length_a                     9.695(3)
_cell_length_b                     6.906(3)
_cell_length_c                     7.522(3)
_cell_angle_alpha                  90
_cell_angle_beta                   94.75(5)
_cell_angle_gamma                  90
_cell_volume                       501.9
_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
  P5+    5.000
  O2-   -2.000
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 f 0.33374 0.40293 0.64267(5) 1.  0 d
  P1    P5+    4 f 0.4220(2) 0.2053(3) 0.1286(2) 1.  0 d
  P2    P5+    4 f 0.1638(2) 0.3939(3) 0.1206(3) 1.  0 d
  O1    O2-    4 f 0.3985(5) -0.0020(7) 0.2166(7) 1.  0 d
  O2    O2-    4 f 0.3146(5) 0.3422(7) 0.2222(7) 1.  0 d
  O3    O2-    4 f 0.0873(5) 0.2097(7) 0.0848(7) 1.  0 d
  O4    O2-    4 f 0.3721(5) 0.1845(7) -0.0630(6) 1.  0 d
  O5    O2-    4 f 0.3181(6) 0.0297(8) 0.5272(7) 1.  0 d
  O6    O2-    4 f 0.0643(5) 0.2232(8) 0.6756(7) 1.  0 d
_refine_ls_R_factor_all            0.033