#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/00/94/9009499.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_9009499
loop_
_publ_author_name
'Merlino, S.'
'Pasero, M.'
'Perchiazzi, N.'
'Gianfagna, A.'
_publ_section_title
;
 X-ray and electron diffraction study of penfieldite:
 average structure and multiple cells
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              341
_journal_page_last               347
_journal_paper_doi               10.1180/minmag.1995.059.395.17
_journal_volume                  59
_journal_year                    1995
_chemical_compound_source
'Etruscan iron slag, Baratti beach, Piombiono, Tuscany, Italy'
_chemical_formula_sum            'Cl3 H O Pb2'
_chemical_name_mineral           Penfieldite
_space_group_IT_number           174
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   11.393
_cell_length_b                   11.393
_cell_length_c                   4.024
_cell_volume                     452.340
_database_code_amcsd             0014517
_exptl_crystal_density_diffrn    5.922
_cod_original_formula_sum        'Pb2 Cl3 (O H)'
_cod_database_code               9009499
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,-x,-z
-y,x-y,z
x,y,-z
-x+y,-x,z
-y,x-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pb1 0.62210 0.53860 0.50000 0.01532 Pb 0
Pb2 0.17430 0.27390 0.00000 0.01456 Pb 0
Cl1 0.85640 0.80590 0.50000 0.01140 Cl 0
Cl2 0.82720 0.53240 0.00000 0.01773 Cl 0
Cl3 0.32120 0.46830 0.50000 0.01646 Cl 0
O-H 0.59000 0.65200 0.00000 0.01267 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:51:49+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 0014517
