#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/33/9003362.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_9003362
loop_
_publ_author_name
'Antao, S. M.'
'Hassan, I.'
'Parise, J. B.'
_publ_section_title
;
 Tugtupite: High-temperature structures obtained from in situ synchrotron
 diffraction and Rietveld refinements
 T = 33 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              492
_journal_page_last               497
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al Be Cl Na4 O12 Si4'
_chemical_name_mineral           Tugtupite
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.62597
_cell_length_b                   8.62597
_cell_length_c                   8.8564
_cell_formula_units_Z            2
_cell_volume                     658.981
_database_code_amcsd             0003451
_diffrn_ambient_temperature      306.15
_exptl_crystal_density_diffrn    2.357
_cod_original_formula_sum        'Al Be Si4 O12 Na4 Cl'
_cod_database_code               9003362
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-y,x,-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Al 0.00000 0.50000 0.75000 0.01250
Be 0.00000 0.50000 0.25000 0.00700
Si 0.01330 0.25390 0.49490 0.01250
O1 0.15010 0.13670 0.44330 0.01110
O2 0.34380 0.03590 0.65030 0.01110
O3 0.42490 0.14300 0.13910 0.01110
Na 0.15710 0.19700 0.18240 0.02680
Cl 0.00000 0.00000 0.00000 0.03020
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003451
