#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/09/9010980.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_9010980
loop_
_publ_author_name
'Smith, J. V.'
_publ_section_title
;
 The crystal structure of paracelsian, BaAl2Si2O8
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              613
_journal_page_last               620
_journal_paper_doi               10.1107/S0365110X53001721
_journal_volume                  6
_journal_year                    1953
_chemical_compound_source
'Benallt Mine, near Rhiw, Carnarvonshire, U.K.'
_chemical_formula_sum            'Al2 Ba O8 Si2'
_chemical_name_mineral           Paracelsian
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.076
_cell_length_b                   9.583
_cell_length_c                   8.578
_cell_formula_units_Z            4
_cell_volume                     746.074
_database_code_amcsd             0009156
_exptl_crystal_density_diffrn    3.343
_cod_original_formula_sum        'Ba (Al2 Si2) O8'
_cod_database_code               9010980
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba 0.89730 0.41230 0.25000 1.00000
Al1 0.06500 0.19610 0.93540 0.50000
Si1 0.06500 0.19610 0.93540 0.50000
Al2 0.22830 0.91730 0.93370 0.50000
Si2 0.22830 0.91730 0.93370 0.50000
O1 0.19300 0.08830 0.99800 1.00000
O2 0.12870 0.36200 0.95400 1.00000
O3 0.92500 0.18750 0.06460 1.00000
O4 0.00670 0.17300 0.75000 1.00000
O5 0.29100 0.91200 0.75000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009156
