#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/64/9006408.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_9006408
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 = 366 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              243
_journal_page_last               253
_journal_paper_doi               10.1007/s002690050036
_journal_volume                  24
_journal_year                    1997
_chemical_formula_sum            'Al O4 P'
_chemical_name_mineral           Berlinite
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.9799
_cell_length_b                   4.9799
_cell_length_c                   10.992
_cell_formula_units_Z            3
_cell_volume                     236.074
_database_code_amcsd             0007990
_diffrn_ambient_temperature      639.15
_exptl_crystal_density_diffrn    2.573
_cod_original_formula_sum        'Al P O4'
_cod_database_code               9006408
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,1/3-z
-y,x-y,2/3+z
-x,-x+y,-z
-x+y,-x,1/3+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 0.01786 0.01297 0.01463 0.00648 0.00014 0.00029
P 0.01794 0.01274 0.01542 0.00637 0.00026 0.00053
O1 0.04261 0.02984 0.03005 0.02316 0.00488 0.01172
O2 0.04194 0.02942 0.03275 0.02447 0.00946 0.01441
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Al 0.47197 0.00000 0.33333 0.01570
P 0.47297 0.00000 0.83333 0.01600
O1 0.41817 0.28207 0.26579 0.03190
O2 0.41883 0.24777 0.77907 0.03180
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007990
