#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004989.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_9004989
loop_
_publ_author_name
'Krivovichev, S. V.'
'Burns, P. C.'
_publ_section_title
;
 The crystal structure of Pb8O5(OH)2Cl4, a synthetic analogue of blixite?
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              515
_journal_page_last               522
_journal_paper_doi               10.2113/gscanmin.44.2.515
_journal_volume                  44
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_structural     Pb8O5(OH)2Cl4
_chemical_formula_sum            'Cl4 H2 O7 Pb8'
_chemical_name_mineral           Blixite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.612
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.069
_cell_length_b                   5.8354
_cell_length_c                   22.736
_cell_volume                     3375.215
_database_code_amcsd             0006092
_exptl_crystal_density_diffrn    7.531
_cod_original_cell_volume        3375.216
_cod_original_formula_sum        'Pb8 O7 Cl4 H2'
_cod_database_code               9004989
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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 0.17921 0.93970 0.17404 0.01780 Pb 0
Pb2 0.07084 0.55540 0.14602 0.01730 Pb 0
Pb3 0.17943 0.55640 0.04021 0.01560 Pb 0
Pb4 0.07085 0.94200 0.01418 0.01600 Pb 0
Pb5 0.32463 0.02470 0.19823 0.01480 Pb 0
Pb6 0.42678 0.47200 0.22380 0.01420 Pb 0
Pb7 0.32465 0.52370 0.08871 0.01330 Pb 0
Pb8 0.42675 0.96870 0.11444 0.01390 Pb 0
O1 0.12220 0.75260 0.09500 0.01000 O 0
O2 0.12310 0.75390 0.22320 0.01700 O 0
O3 0.12530 0.75310 -0.03440 0.00500 O 0
O4 0.37520 0.74240 0.16630 0.01100 O 0
O5 0.37520 0.25060 0.14890 0.00900 O 0
O-H6 0.13710 0.20850 0.01430 0.07100 O 1
O-H7 0.13400 0.26410 0.17610 0.07500 O 1
Cl1 0.00000 0.50000 0.00000 0.03700 Cl 0
Cl2 0.50000 0.00170 0.25000 0.02800 Cl 0
Cl3 0.25500 0.48960 0.18750 0.02500 Cl 0
Cl4 0.24430 0.49560 -0.06510 0.02800 Cl 0
Cl5 0.49490 0.50390 0.12430 0.02400 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:49:46+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 0006092
