#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007016.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_1007016
_chemical_name_systematic
;
Barium hexahydrogen cyclo-14-oxotetraarsenate
;
_chemical_formula_structural       'Ba H6 As4 O14'
_chemical_formula_sum            'As4 Ba H6 O14'
_[local]_cod_chemical_formula_sum_orig 'H6 As4 Ba O14'
_publ_section_title
;
Un arseniate acide de baryum Ba H~6~ As~4~ O~14~ . Un nouveau type
d'anion cyclique: As~4~ O~14~
;
loop_
_publ_author_name
  'Blum, D'
  'Durif, A'
  'Guitel, J C'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    33
_journal_year                      1977
_journal_page_first                3222
_journal_page_last                 3224
_cell_length_a                     8.496(3)
_cell_length_b                     11.249(8)
_cell_length_c                     5.858(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       559.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P m a n'
_symmetry_Int_Tables_number        53
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '1/2-x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '-x,y,z'
  '1/2+x,1/2+y,-z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  As5+   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 b 0.5 0. 0. 1.  0 d
  As1   As5+   4 f 0.16606(6) 0. 0.5 1.  0 d
  As2   As5+   4 h 0. 0.19030(5) 0.7843(1) 1.  0 d
  O1    O2-    8 i 0.1656(3) 0.1038(2) 0.7532(5) 1.  0 d
  O2    O2-    4 h 0. 0.3175(4) 0.6419(8) 1.  0 d
  O3    O2-    4 h 0. 0.2398(4) 0.0591(8) 1.  0 d
  O4    O2-    4 h 0. 0.0849(3) 0.3822(7) 1.  0 d
  O5    O2-    8 i 0.1968(4) 0.4135(3) 0.3457(5) 1.  0 d
  H1    H1+    4 h -1. -1. -1. 3.  0 dum
_refine_ls_R_factor_all            0.051