#------------------------------------------------------------------------------
#$Date: 2025-08-23 02:11:47 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301881 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/44/9004484.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_9004484
loop_
_publ_author_name
'Jacobsen, S. D.'
'Smyth, J. R.'
'Swope, R. J.'
'Downs, R. T.'
_publ_section_title
;
 Rigid-body character of the SO4 groups in celestine, anglesite and
 barite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1053
_journal_page_last               1060
_journal_volume                  36
_journal_year                    1998
_chemical_formula_sum            'O4 Pb S'
_chemical_name_mineral           Anglesite
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9549
_cell_length_b                   8.472
_cell_length_c                   5.3973
_cell_volume                     318.019
_database_code_amcsd             0005558
_exptl_crystal_density_diffrn    6.334
_cod_original_formula_sum        'Pb S O4'
_cod_database_code               9004484
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,y,1/2-z
3 -x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 1/2-x,1/2+y,1/2-z
6 1/2-x,1/2+y,z
7 1/2+x,1/2-y,-z
8 -x,-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
Pb 0.02194 0.01293 0.02321 0.00110 0.00000 0.00000
S 0.01240 0.00960 0.00880 -0.00030 0.00000 0.00000
O1 0.02500 0.01400 0.03500 0.00800 0.00000 0.00000
O2 0.01500 0.02200 0.02500 -0.00800 0.00000 0.00000
O3 0.01950 0.01920 0.01290 -0.00240 -0.00570 0.00160
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb 0.16716 0.18798 0.25000
S 0.18490 0.43580 0.75000
O1 0.09460 0.59150 0.75000
O2 0.04240 0.30720 0.75000
O3 0.30900 0.41890 0.97260
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005558
2 PubChem 24008
