#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/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
;
_journal_name_full
'Anzeiger der Osterreichische Akademie der Wissenschaften'
_journal_page_first              79
_journal_page_last               81
_journal_volume                  123
_journal_year                    1986
_chemical_compound_source        'Schneeberg, Saxony, Germany'
_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_formula_units_Z            4
_cell_length_a                   7.000
_cell_length_b                   7.430
_cell_length_c                   10.831
_cell_volume                     538.475
_database_code_amcsd             0012025
_exptl_crystal_density_diffrn    7.276
_cod_original_formula_sum        'Bi2 As O6 H'
_cod_database_code               9009868
loop_
_space_group_symop_operation_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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Bi1 0.25070 0.41930 0.47330 0.01013 Bi 0
Bi2 0.40620 0.83750 0.66390 0.01140 Bi 0
As1 0.13190 0.57090 0.83140 0.00887 As 0
O1 0.50200 0.58400 0.60300 0.01013 O 0
O-H2 0.37900 0.24400 0.64600 0.01267 O 1
O3 0.19400 0.63300 0.69800 0.01520 O 0
O4 0.18500 0.73200 0.94700 0.02153 O 0
O5 0.27000 0.38500 0.88900 0.01646 O 0
O6 -0.11300 0.53200 0.77900 0.01773 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:52:14+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012025
