#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$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
_chemical_name 'Wavellite'
loop_
_publ_author_name
'Araki T'
'Zoltai T'
_journal_name_full "Zeitschrift fur Kristallographie"
_journal_volume 127
_journal_year 1968
_journal_page_first 21
_journal_page_last 33
_publ_section_title
;
 The crystal structure of wavellite
 Locality: Montgomery County, Arkansas, USA
;
_chemical_formula_sum 'Al3 P2 O16 H15'
_cell_length_a 9.621
_cell_length_b 17.3630
_cell_length_c 6.994
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1168.344
_symmetry_space_group_name_H-M 'P c m n'
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_Uiso_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