#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009977.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_9009977
loop_
_publ_author_name
'Wilson C C'
'Cox P J'
'Stewart N S'
_publ_section_title
;
 Structure and disorder in schultenite, lead hydrogen arsenate
;
_journal_name_full
'Journal of Crystallographic and Spectroscopic Research'
_journal_page_first              589
_journal_page_last               593
_journal_volume                  21
_journal_year                    1991
_chemical_formula_sum            'Pb H As O4'
_chemical_name_mineral           Schultenite
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.07
_cell_angle_gamma                90
_cell_length_a                   4.930
_cell_length_b                   6.772
_cell_length_c                   5.859
_cell_volume                     194.512
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-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
Pb 0.00000 0.20270 0.25000 1.00000 ?
H 0.48400 0.52450 0.48800 0.50000 0.03040
As 0.50000 0.79660 0.25000 1.00000 ?
O1 0.35910 0.64940 0.44330 1.00000 ?
O2 0.24920 0.93180 0.10890 1.00000 ?
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
Pb 0.01216 0.01216 0.01431 0.00000 0.00101 0.00000
As 0.00874 0.00811 0.01089 0.00000 0.00013 0.00000
O1 0.01735 0.01571 0.01469 0.00355 0.01393 0.00747
O2 0.00950 0.01735 0.00798 0.00431 0.00152 0.00089