#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/55/9005539.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_9005539
loop_
_publ_author_name
'Krivovichev, S. V.'
'Burns, P. C.'
_publ_section_title
;
 Crystal chemistry of lead oxide chlorides.
 II. Crystal structure of Pb7O4(OH)4Cl2
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              135
_journal_page_last               139
_journal_paper_doi               10.1127/0935-1221/2002/0014-0135
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Cl2 H4 O8 Pb7'
_chemical_name_mineral           Pb7O4(OH)4Cl2
_symmetry_space_group_name_H-M   'C 1 1 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.089
_cell_formula_units_Z            4
_cell_length_a                   5.791
_cell_length_b                   12.998
_cell_length_c                   19.330
_cell_volume                     1454.995
_database_code_amcsd             0006927
_exptl_crystal_density_diffrn    7.548
_cod_original_formula_sum        'Pb7 Cl2 O8 H4'
_cod_database_code               9005539
_amcsd_formula_title             Pb7O4(OH)4Cl2
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+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 0.86810 0.23030 0.51040 0.01570 Pb 0
Pb2 0.36900 0.03560 0.51120 0.01600 Pb 0
Pb3 0.86710 0.02440 0.38340 0.01940 Pb 0
Pb4 0.36840 0.23190 0.38070 0.02030 Pb 0
Pb5 0.36890 0.21600 0.65280 0.01630 Pb 0
Pb6 0.86770 0.05090 0.65360 0.01830 Pb 0
Pb7 0.86840 0.38070 0.70040 0.02140 Pb 0
Cl1 0.37900 0.37500 0.52400 0.04220 Cl 0
Cl2 0.85500 0.38800 0.36600 0.04740 Cl 0
O1 0.11400 0.13400 0.58900 0.00420 O 0
O2 0.62000 0.12800 0.58700 0.02840 O 0
O3 0.61000 0.13300 0.44200 0.00380 O 0
O4 0.13000 0.13000 0.43900 0.01820 O 0
O-H5 0.12300 0.38300 0.79100 0.02770 O 1
O-H6 0.62600 0.37300 0.78800 0.03360 O 1
O-H7 0.35700 0.06800 0.71800 0.01620 O 1
O-H8 0.86000 0.18900 0.72700 0.09630 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
;
2023-05-10T18:50:11+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 0006927
