#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (Thu 18 de Apr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/18/9001835.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_9001835
loop_
_publ_author_name
'Comodi, P.'
'Zanazzi, P. F.'
'Poli, S.'
'Schmidt, M. W.'
_publ_section_title
;High-pressure behavior of kyanite: Compressibility and structural deformation
 Sample: P = 47 kbar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              452
_journal_page_last               459
_journal_volume                  82
_journal_year                    1997
_chemical_formula_sum            'Al2 O5 Si'
_chemical_name_mineral           Kyanite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.13
_cell_angle_beta                 101.16
_cell_angle_gamma                105.85
_cell_length_a                   7.063
_cell_length_b                   7.784
_cell_length_c                   5.524
_cell_formula_units_Z            4
_cell_volume                     286.140
_database_code_amcsd             0001891
_diffrn_ambient_pressure         4.7e+06
_exptl_crystal_density_diffrn    3.762
_cod_original_formula_sum        'Si Al2 O5'
_cod_database_code               9001835
loop_
_space_group_symop_operation_xyz
x,y,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
Si1 0.29800 0.06550 0.70690 0.00300
Si2 0.29400 0.33250 0.18970 0.00300
Al1 0.32600 0.70500 0.45800 0.00600
Al2 0.29500 0.69890 0.95000 0.00600
Al3 0.10200 0.38790 0.64100 ?
Al4 0.11000 0.91440 0.16300 0.00100
O1 0.11900 0.15000 0.13400 0.00200
O2 0.11600 0.68000 0.18100 0.00100
O3 0.28000 0.45500 0.95300 0.00200
O4 0.27800 0.93400 0.93700 ?
O5 0.11900 0.15500 0.66700 0.00200
O6 0.12100 0.63300 0.64000 0.00100
O7 0.28700 0.44700 0.42900 ?
O8 0.29100 0.94600 0.46200 0.00300
O9 0.51100 0.27300 0.24700 0.00500
O10 0.51100 0.23700 0.75800 0.00500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001891
