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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/64/9006411.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_9006411
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 = 523 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                   5.0017
_cell_length_b                   5.0017
_cell_length_c                   11.019
_cell_formula_units_Z            3
_cell_volume                     238.731
_database_code_amcsd             0007993
_diffrn_ambient_temperature      796.15
_exptl_crystal_density_diffrn    2.545
_cod_original_formula_sum        'Al P O4'
_cod_database_code               9006411
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 0.02316 0.01865 0.01931 0.00932 0.00023 0.00046
P 0.02379 0.01703 0.02085 0.00852 0.00028 0.00056
O1 0.05589 0.04164 0.04041 0.03115 0.00457 0.01753
O2 0.05097 0.04193 0.04417 0.03103 0.01069 0.02212
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Al 0.47715 0.00000 0.33333 0.02090
P 0.47804 0.00000 0.83333 0.02130
O1 0.41882 0.27346 0.26235 0.04300
O2 0.42018 0.23894 0.77500 0.04220
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007993
