#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001521.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_9001521
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 = 0.00 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              493
_journal_page_last               499
_journal_volume                  78
_journal_year                    1993
_chemical_formula_sum            'Al K O8 Si3'
_chemical_name_mineral           KAlSi3O8
_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                   9.315
_cell_length_b                   9.315
_cell_length_c                   2.723
_cell_volume                     236.273
_diffrn_ambient_pressure         0
_exptl_crystal_density_diffrn    3.912
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_1558'
_[local]_cod_chemical_formula_sum_orig 'K (Si3 Al) O8'
_cod_database_code               9001521
loop_
_symmetry_equiv_pos_as_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 0.01494
Si 0.35010 0.16610 0.00000 0.75000 0.00671
Al 0.35010 0.16610 0.00000 0.25000 0.00671
O1 0.15260 0.20360 0.00000 1.00000 0.01178
O2 0.54060 0.16480 0.00000 1.00000 0.01051