#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009868.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009868
loop_
_publ_author_name
'Mereiter, K.'
'Preisinger, A.'
_publ_section_title
;
 Kristallstrukturdaten der wismutminerale atelestit, mixit und pucherit
 Locality: Schneeberg, Saxony, Germany
;
_journal_name_full
'Anzeiger der Osterreichische Akademie der Wissenschaften'
_journal_page_first              79
_journal_page_last               81
_journal_volume                  123
_journal_year                    1986
_chemical_formula_sum            'As Bi2 H O6'
_chemical_name_mineral           Atelestite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.08
_cell_angle_gamma                90
_cell_length_a                   7.000
_cell_length_b                   7.430
_cell_length_c                   10.831
_cell_volume                     538.475
_exptl_crystal_density_diffrn    7.276
_[local]_cod_chemical_formula_sum_orig 'Bi2 As O6 H'
_cod_database_code               9009868
_amcsd_database_code             AMCSD#0013165
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Bi1 0.25070 0.41930 0.47330 0.01013
Bi2 0.40620 0.83750 0.66390 0.01140
As1 0.13190 0.57090 0.83140 0.00887
O1 0.50200 0.58400 0.60300 0.01013
O-H2 0.37900 0.24400 0.64600 0.01267
O3 0.19400 0.63300 0.69800 0.01520
O4 0.18500 0.73200 0.94700 0.02153
O5 0.27000 0.38500 0.88900 0.01646
O6 -0.11300 0.53200 0.77900 0.01773