#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/18/9001838.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_9001838
loop_
_publ_author_name
'Yang, H.'
'Downs, R. T.'
'Finger, L. W.'
'Hazen, R. M.'
'Prewitt, C. T.'
_publ_section_title
;
 Compressibility and crystal structure of kyanite, Al2SiO5, at high pressure
 Sample: at P = 2.54 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              467
_journal_page_last               474
_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                90.031
_cell_angle_beta                 101.098
_cell_angle_gamma                105.987
_cell_length_a                   7.0896
_cell_length_b                   7.8173
_cell_length_c                   5.5497
_cell_formula_units_Z            4
_cell_volume                     289.680
_database_code_amcsd             0001894
_diffrn_ambient_pressure         2.54e+06
_exptl_crystal_density_diffrn    3.716
_cod_original_formula_sum        'Al2 Si O5'
_cod_database_code               9001838
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
Al1 0.32450 0.70380 0.45720 0.00532
Al2 0.29730 0.69900 0.95070 0.00481
Al3 0.09970 0.38620 0.64080 0.00507
Al4 0.11160 0.91700 0.16420 0.00532
Si1 0.29640 0.06460 0.70570 0.00456
Si2 0.29180 0.33220 0.19060 0.00494
O1 0.10960 0.14770 0.13080 0.00659
O2 0.12230 0.68380 0.17860 0.00519
O3 0.27620 0.45520 0.95560 0.00494
O4 0.28380 0.93680 0.93720 0.00659
O5 0.10820 0.15180 0.66790 0.00545
O6 0.12160 0.63120 0.64000 0.00684
O7 0.28170 0.44520 0.42910 0.00747
O8 0.29230 0.94800 0.46590 0.00570
O9 0.50050 0.27310 0.24400 0.00785
O10 0.50130 0.23150 0.75530 0.00735
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001894
