#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9008143.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9008143
loop_
_publ_author_name
'Araki T'
'Zoltai T'
_publ_section_title
;
 The crystal structure of wavellite
 Locality: Montgomery County, Arkansas, USA
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              21
_journal_page_last               33
_journal_volume                  127
_journal_year                    1968
_chemical_formula_sum            'Al3 H15 O16 P2'
_[local]_cod_chemical_formula_sum_orig 'Al3 P2 O16 H15'
_chemical_name_mineral           Wavellite
_symmetry_space_group_name_H-M   'P c m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.621
_cell_length_b                   17.3630
_cell_length_c                   6.994
_cell_volume                     1168.344
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-x,y,1/2+z
1/2+x,-y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Al1 0.22384 0.25000 0.12326 1.00000 0.00866
Al2 0.75605 0.01638 0.14186 1.00000 0.00470
P 0.06061 0.09221 0.10399 1.00000 0.00538
O1 0.90525 0.08349 0.06432 1.00000 0.01145
O2 0.08916 0.17642 0.15555 1.00000 0.01573
O3 0.10095 0.04183 0.27355 1.00000 0.01280
O4 0.36037 0.07246 0.42258 1.00000 0.01253
O-H1 0.27997 0.25000 0.36925 1.00000 0.00984
O-H2 0.82173 0.01851 0.39490 1.00000 0.01324
Wat1 0.37060 0.17055 0.09551 1.00000 0.02833
Wat2 0.64979 0.11144 0.19740 1.00000 0.01767
Wat31 0.81314 0.25000 0.23453 0.50000 0.07061
Wat32 0.78308 0.25000 0.11326 0.50000 0.06150
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
Al1 0.01027 0.00794 0.00783 0.00000 0.00239 0.00000
Al2 0.00413 0.00687 0.00307 -0.00017 0.00133 0.00006
P 0.00652 0.00779 0.00193 -0.00042 -0.00092 -0.00080
O1 0.01322 0.01558 0.00563 -0.00178 -0.00487 0.00320
O2 0.01515 0.01237 0.01973 -0.00449 0.00317 -0.00517
O3 0.01275 0.01863 0.00706 0.00008 0.00191 0.00098
O4 0.01679 0.01497 0.00580 -0.00085 0.00337 0.00498
OH1 0.00985 0.00947 0.01028 0.00000 0.00348 0.00000
OH2 0.01149 0.01512 0.01313 -0.00203 -0.00290 0.00123
Wat1 0.02054 0.03131 0.03313 0.00482 -0.00361 -0.00234
Wat2 0.02143 0.02031 0.01128 0.00626 0.00143 0.00049
Wat31 0.07784 0.03650 0.09751 0.00000 0.01053 0.00000
Wat32 0.07709 0.02245 0.08505 0.00000 0.03388 0.00000
_cod_database_code 9008143