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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007016.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
loop_
_publ_author_name
'Blum, D'
'Durif, A'
'Guitel, J C'
_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~
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              3222
_journal_page_last               3224
_journal_paper_doi               10.1107/S0567740877010619
_journal_volume                  33
_journal_year                    1977
_chemical_formula_structural     'Ba H6 As4 O14'
_chemical_formula_sum            'As4 Ba H6 O14'
_chemical_name_systematic
;
Barium hexahydrogen cyclo-14-oxotetraarsenate
;
_space_group_IT_number           53
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      53
_symmetry_space_group_name_Hall  '-P 2ab 2'
_symmetry_space_group_name_H-M   'P m a n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.496(3)
_cell_length_b                   11.249(8)
_cell_length_c                   5.858(3)
_cell_volume                     559.9
_refine_ls_R_factor_all          0.051
_[local]_cod_chemical_formula_sum_orig 'H6 As4 Ba O14'
_cod_database_code               1007016
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
As5+ 5.000
O2- -2.000
H1+ 1.000