#------------------------------------------------------------------------------
#$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9010367.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_9010367
loop_
_publ_author_name
'Onac, B. P.'
'Effenberger, H. S.'
_publ_section_title
;
 Re-examination of berlinite (AlPO4) from the Cioclovina Cave, Romania
 Locality: Cioclovina Cave, Romania
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1998
_journal_page_last               2001
_journal_volume                  92
_journal_year                    2007
_chemical_formula_sum            'Al O4 P'
_chemical_name_mineral           Berlinite
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_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                   4.9458
_cell_length_b                   4.9458
_cell_length_c                   10.9526
_cell_volume                     232.018
_[local]_cod_data_source_file    04486.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Al P O4'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,-z
-y,x-y,1/3+z
-x,-x+y,1/3-z
-x+y,-x,2/3+z
x-y,-y,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Al 0.46649 0.00000 0.33333 0.01073
P 0.46689 0.00000 0.83333 0.01111
O1 0.41570 0.29110 0.39763 0.01740
O2 0.41500 0.25750 0.88400 0.01733
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 0.01152 0.00976 0.01031 0.00488 -0.00021 -0.00043
P 0.01225 0.00970 0.01054 0.00485 -0.00016 -0.00031
O1 0.02280 0.01660 0.01600 0.01220 -0.00280 -0.00438
O2 0.02250 0.01610 0.01720 0.01250 -0.00410 -0.00480