#------------------------------------------------------------------------------
#$Date: 2023-05-21 10:37:04 +0200 (Sun 21 de May de 2023) $
#$Revision: 283911 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/73/9017334.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_9017334
loop_
_publ_author_name
'Siidra, O.'
'Nekrasova, D.'
'Depmeier, W.'
'Chukanov, N.'
'Zaitsev, A.'
'Turner, R.'
_publ_section_title
;
 Hydrocerussite-related minerals and materials: structural principles,
 chemical variations and infrared spectroscopy
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              182
_journal_page_last               195
_journal_volume                  74
_journal_year                    2018
_chemical_compound_source        'Merehead quarry, Somerset, England'
_chemical_formula_sum            'C H O4 Pb1.5'
_chemical_name_mineral           Hydrocerussite
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.2475
_cell_length_b                   5.2475
_cell_length_c                   23.6795
_cell_volume                     564.687
_database_code_amcsd             0020726
_exptl_crystal_density_diffrn    6.843
_cod_data_source_file            inputs/fixed/downloads/11/11591.cif
_cod_data_source_block           11591
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Pb1.5 C O4 H'
_cod_database_code               9017334
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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 0.01960 0.01960 0.01940 0.00978 0.00000 0.00000
Pb2 0.03080 0.03080 0.02170 0.02280 -0.00080 0.00080
C 0.01600 0.01600 0.02800 0.00800 0.00000 0.00000
O 0.01600 0.01600 0.04000 0.01300 -0.00110 0.00110
O-H 0.06200 0.06200 0.01800 0.03100 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
Pb1 0.00000 0.00000 0.21510 1.00000 0.01950 Pb 0
Pb2 0.91643 -0.91643 0.00118 0.16667 0.02450 Pb 0
C 0.33333 0.66667 0.23370 1.00000 0.02000 C 0
O 0.80840 -0.80840 -0.09950 1.00000 0.02180 O 0
O-H 0.00000 0.00000 0.31140 1.00000 0.04800 O 1
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
;
2023-05-21T08:55:05+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 0020726
