#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000147.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_9000147
loop_
_publ_author_name
'Guy, B. B.'
'Jeffrey, G. A.'
_publ_section_title
;
 The crystal structure of fluellite, Al2PO4F2(OH).7H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1579
_journal_page_last               1592
_journal_volume                  51
_journal_year                    1966
_chemical_formula_sum            'Al2 F2 H17.24 O12 P'
_chemical_name_mineral           Fluellite
_space_group_IT_number           70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.546
_cell_length_b                   11.222
_cell_length_c                   21.158
_cell_volume                     2029.120
_exptl_crystal_density_diffrn    2.176
_[local]_cod_cif_authors_sg_H-M  'F d d d'
_[local]_cod_chemical_formula_sum_orig 'Al2 P O12 F2 H17.24'
_cod_database_code               9000147
_amcsd_database_code             AMCSD#0000150
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
3/4+x,-y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/2+y,3/4-z
-x,3/4+y,3/4+z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
x,3/4-y,3/4-z
x,1/4-y,1/4-z
1/2+x,3/4-y,1/4-z
1/2+x,1/4-y,3/4-z
3/4+x,3/4+y,-z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
3/4-x,3/4-y,z
3/4-x,1/4-y,1/2+z
1/4-x,3/4-y,1/2+z
1/4-x,1/4-y,z
-x,-y,-z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-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 0.00076 0.00481 0.00594 -0.00088 0.00026 -0.00126
P 0.00291 0.00658 0.00710 0.00000 0.00000 0.00000
O1 0.01266 0.01190 0.01519 0.00583 -0.00114 -0.00215
O2 0.00646 0.01279 0.00848 -0.00063 -0.00089 0.00431
O3 0.01380 0.02761 0.02293 -0.00684 0.00278 0.00202
F 0.00089 0.01178 0.00925 0.00849 0.00000 0.00000
H1 0.02280 0.02280 0.02279 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al 0.00000 0.00000 0.00000 1.00000
P 0.12500 0.12500 0.12500 1.00000
O1 0.18120 0.90710 0.00330 1.00000
O2 0.02200 0.04570 0.08340 1.00000
O3 0.24150 0.99860 0.84140 1.00000
F 0.12500 0.12500 0.27670 1.00000
H1 0.16600 0.99300 0.87400 1.00000
H2 0.28000 0.06000 0.25000 0.81000
H3 0.29000 0.10000 0.78000 0.75000
H4 0.22000 0.94000 0.81000 0.25000
H5 0.21000 0.90000 0.78000 0.75000
H6 0.34000 0.96000 0.14000 0.50000
H7 0.28000 0.96000 0.00000 0.25000