#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (Thu 18 de Apr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/15/9001523.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_9001523
loop_
_publ_author_name
'Zhang, J.'
'Ko, J.'
'Hazen, R. M.'
'Prewitt, C. T.'
_publ_section_title
;
 High-pressure crystal chemistry of KAlSi3O8 hollandite
 Pressure = 2.95 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              493
_journal_page_last               499
_journal_volume                  78
_journal_year                    1993
_chemical_formula_structural     KAlSi3O8
_chemical_formula_sum            'Al K O8 Si3'
_space_group_IT_number           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.261
_cell_length_b                   9.261
_cell_length_c                   2.712
_cell_formula_units_Z            2
_cell_volume                     232.598
_database_code_amcsd             0001561
_diffrn_ambient_pressure         2.95e+06
_exptl_crystal_density_diffrn    3.974
_cod_original_formula_sum        'K (Si3 Al) O8'
_cod_database_code               9001523
_amcsd_formula_title             KAlSi3O8
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
-y,x,z
1/2-y,1/2+x,1/2+z
x,y,-z
1/2+x,1/2+y,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
y,-x,z
1/2+y,1/2-x,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
K 0.00000 0.00000 0.50000 1.00000 0.01241
Si 0.35030 0.16590 0.00000 0.75000 0.00557
Al 0.35030 0.16590 0.00000 0.25000 0.00557
O1 0.15420 0.20350 0.00000 1.00000 0.01039
O2 0.54000 0.16510 0.00000 1.00000 0.00773
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001561
