#------------------------------------------------------------------------------
#$Date: 2023-05-23 10:35:25 +0200 (Tue 23 de May de 2023) $
#$Revision: 283960 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/52/9015264.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_9015264
loop_
_publ_author_name
'Turner, R. W.'
'Siidra, O. I.'
'Krivovichev, S. V.'
'Stanley, C. J.'
'Spratt, J.'
_publ_section_title
;
 Rumseyite, [Pb2OF]Cl, the first naturally occurring fluoroxychloride
 mineral with the parent crystal structure for layered lead oxychlorides
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1247
_journal_page_last               1255
_journal_paper_doi               10.1180/minmag.2012.076.5.11
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        'Merehead quarry, Somerset, England'
_chemical_formula_sum            'Cl F O Pb2'
_chemical_name_mineral           Rumseyite
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.065
_cell_length_b                   4.065
_cell_length_c                   12.631
_cell_volume                     208.717
_database_code_amcsd             0019618
_exptl_crystal_density_diffrn    7.715
_cod_original_formula_sum        'Pb2 (O F) Cl'
_cod_database_code               9015264
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,-x,z
1/2-y,1/2-x,1/2+z
y,x,-z
1/2+y,1/2+x,1/2-z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
y,x,z
1/2+y,1/2+x,1/2+z
-y,-x,-z
1/2-y,1/2-x,1/2-z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
1/2-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
Pb 0.06500 0.06500 0.05200 0.00000 0.00000 0.00000
OF 0.04900 0.04900 0.05000 0.00000 0.00000 0.00000
FO 0.04900 0.04900 0.05000 0.00000 0.00000 0.00000
Cl 0.06200 0.06200 0.04300 0.00000 0.00000 0.00000
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pb 0.00000 0.00000 0.14690 1.00000 0.06100 Pb 0
OF 0.50000 0.00000 0.25000 0.50000 0.04900 O 0
FO 0.50000 0.00000 0.25000 0.50000 0.04900 F 0
Cl 0.50000 0.50000 0.00000 1.00000 0.05600 Cl 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:21:28+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019618
