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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000405.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_9000405
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
_publ_section_title
;
 Trolleite, Al4(OH)3[PO4]3: A very dense structure with octahedral
 face-sharing dimers
;
_journal_name_full               'American Mineralogist'
_journal_page_first              974
_journal_page_last               984
_journal_volume                  59
_journal_year                    1974
_chemical_formula_sum            'Al4 H3 O15 P3'
_chemical_name_mineral           Trolleite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.99
_cell_angle_gamma                90
_cell_length_a                   18.894
_cell_length_b                   7.161
_cell_length_c                   7.162
_cell_volume                     954.326
_exptl_crystal_density_diffrn    3.089
_[local]_cod_chemical_formula_sum_orig 'Al4 P3 O15 H3'
_cod_database_code               9000405
_amcsd_database_code             AMCSD#0000414
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,1/2+z
1/2+x,1/2-y,+z
-x,y,1/2-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Al1 0.16778 -0.00654 0.32059 0.00481
Al2 0.07570 0.27118 0.41714 0.00545
P1 0.00000 0.88269 0.25000 0.00443
P2 0.16844 0.36728 0.08109 0.00456
O1 0.06458 0.01173 0.32611 0.00760
O2 0.02064 0.76272 0.09579 0.00937
O3 0.23738 0.46488 0.16861 0.00925
O4 0.11114 0.50844 0.00803 0.00925
O5 0.14191 0.24551 0.23708 0.00709
O6 0.18216 0.23516 -0.07554 0.00950
O-h1 0.00000 0.36428 0.25000 0.00785
O-h2 0.16141 0.87900 0.06966 0.00671
H1 0.00000 0.48400 0.25000 ?
H2 0.19000 0.80900 0.07200 ?