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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/9/00/65/9006552.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_9006552
loop_
_publ_author_name
'Christie, D. M.'
'Chelikowsky, J. R.'
_publ_section_title
;
 Structural properties of alpha-berlinite (AlPO4)
 Sample: V = 69.45, theoretical
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              222
_journal_page_last               226
_journal_paper_doi               10.1007/s002690050106
_journal_volume                  25
_journal_year                    1998
_chemical_formula_sum            'Al O4 P'
_chemical_name_mineral           Berlinite
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.7463
_cell_length_b                   4.7463
_cell_length_c                   10.679
_cell_formula_units_Z            3
_cell_volume                     208.339
_database_code_amcsd             0008134
_exptl_crystal_density_diffrn    2.916
_cod_original_cell_volume        208.340
_cod_original_formula_sum        'Al P O4'
_cod_struct_determination_method theoretical
_cod_database_code               9006552
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,1/3-z
-y,x-y,1/3+z
-x,-x+y,2/3-z
-x+y,-x,2/3+z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al 0.45560 0.00000 0.00000
P 0.45560 0.00000 0.50000
O1 0.40660 0.30930 0.05720
O2 0.40670 0.27800 0.54210
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008134
