#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/23/9002376.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_9002376
loop_
_publ_author_name
'Grice, J. D.'
'Dunn, P. J.'
_publ_section_title
;
 Crystal-structure determination of pinalite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              806
_journal_page_last               809
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Cl2 O5 Pb3 W'
_chemical_name_mineral           Pinalite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-A 2 2a'
_symmetry_space_group_name_H-M   'A m a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.073
_cell_length_b                   13.067
_cell_length_c                   5.617
_cell_volume                     812.729
_database_code_amcsd             0002460
_exptl_crystal_density_diffrn    7.816
_cod_original_formula_sum        'Pb3 W O5 Cl2'
_cod_database_code               9002376
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,y,-z
1/2-x,1/2+y,1/2-z
x,y,-z
x,1/2+y,1/2-z
-x,-y,z
-x,1/2-y,1/2+z
1/2-x,y,z
1/2-x,1/2+y,1/2+z
1/2+x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
-x,1/2-y,1/2-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
Pb1 0.11616 0.17473 0.02094 0.01173 0.00000 0.00000
Pb2 0.13293 0.18684 0.01135 0.00000 0.00000 0.00000
W 0.10187 0.16435 0.01087 0.00000 0.00000 0.00000
O1 0.11491 0.20328 0.01598 -0.03225 -0.00473 0.00818
O2 0.20125 0.34341 0.05914 0.00000 0.00000 0.00000
Cl1 0.08758 0.41002 0.06841 0.04471 0.00000 0.00000
Cl2 0.15591 0.32784 0.02477 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb1 0.46780 0.34890 0.00000
Pb2 0.75000 0.40020 -0.50000
W 0.75000 0.23500 0.00000
O1 0.63200 0.27000 0.23200
O2 0.75000 0.10500 0.00000
Cl1 0.50000 0.50000 -0.50000
Cl2 0.75000 0.47500 0.00000