#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009622.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_9009622
loop_
_publ_author_name
'Pertlik, F.'
'Zemann, J.'
_publ_section_title
;
 The crystal structure of scotlandite, PbSO3
 Locality: Susanna mine, Leadhills, Lanarkshire, Scotland
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              289
_journal_page_last               295
_journal_volume                  34
_journal_year                    1985
_chemical_formula_sum            'O3 Pb S'
_chemical_name_mineral           Scotlandite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.24
_cell_angle_gamma                90
_cell_length_a                   4.505
_cell_length_b                   5.333
_cell_length_c                   6.405
_cell_volume                     147.741
_exptl_crystal_density_diffrn    6.457
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_11943'
_[local]_cod_chemical_formula_sum_orig 'Pb S O3'
_cod_database_code               9009622
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb 0.64580 0.25000 0.28060
S 0.08570 0.75000 0.17560
O1 0.74080 0.75000 0.14090
O2 0.19960 0.52700 0.32690
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 0.01070 0.01780 0.01990 0.00000 0.00400 0.00000
S 0.01000 0.01400 0.01600 0.00000 0.00200 0.00000
O1 0.00600 0.01600 0.03100 0.00000 0.00300 0.00000
O2 0.01600 0.02200 0.01300 0.00100 0.00400 -0.00200