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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/64/9006415.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_9006415
loop_
_publ_author_name
'Muraoka, Y.'
'Kihara, K.'
_publ_section_title
;
 The temperature dependence of the crystal structure of berlinite,
 a quartz-type form of AlPO4
 Sample: T = 598 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              243
_journal_page_last               253
_journal_volume                  24
_journal_year                    1997
_chemical_formula_sum            'Al O4 P'
_chemical_name_mineral           Berlinite
_symmetry_space_group_name_H-M   'P 62 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.040
_cell_length_b                   5.040
_cell_length_c                   11.061
_cell_volume                     243.325
_diffrn_ambient_temperature      871.15
_exptl_crystal_density_diffrn    2.497
_[local]_cod_chemical_formula_sum_orig 'Al P O4'
_cod_database_code               9006415
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,x-y,-z
x-y,x,1/3+z
y,x,1/3-z
-y,x-y,2/3+z
-x+y,y,2/3-z
-x,-y,z
-x,-x+y,-z
-x+y,-x,1/3+z
-y,-x,1/3-z
y,-x+y,2/3+z
x-y,-y,2/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Al 0.03406 0.02731 0.02355 0.01366 0.00000 0.00000
P 0.03301 0.02483 0.02628 0.01242 0.00000 0.00000
O 0.06677 0.06882 0.06954 0.03407 -0.00890 0.03610
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Al 0.50000 0.00000 0.33333 0.02900
P 0.50000 0.00000 0.83333 0.02900
O 0.41998 0.22798 0.24406 0.06800
_journal_paper_doi 10.1007/s002690050036