#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/17/9011789.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_9011789
loop_
_publ_author_name
'Fanfani, L.'
'Zanazzi, P. F.'
_publ_section_title
;
 Structural similarities of some secondary lead minerals
 Note: coordinates of O atoms are from arsentsumebite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              522
_journal_page_last               529
_journal_paper_doi               10.1180/minmag.1967.036.280.06
_journal_volume                  36
_journal_year                    1967
_chemical_compound_source        'Tsumeb, South West Africa'
_chemical_formula_sum            'Cu2 H O9 P Pb2 S'
_chemical_name_mineral           Tsumebite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 111
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.85
_cell_length_b                   5.80
_cell_length_c                   8.70
_cell_volume                     369.801
_database_code_amcsd             0014449
_exptl_crystal_density_diffrn    6.731
_cod_original_formula_sum        'Pb2 Cu2 S P (O9 H)'
_cod_database_code               9011789
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pb1 0.72900 0.25000 0.25000 Pb 0
Pb2 0.28800 0.25000 0.39300 Pb 0
Cu2+1 0.00000 0.00000 0.00000 Cu 0
Cu2+2 0.00000 0.50000 0.00000 Cu 0
S 0.45400 0.75000 0.17100 S 0
P 0.03200 0.75000 0.34000 P 0
O-H1 0.17070 0.25000 0.08110 O 1
O2 -0.24130 0.25000 -0.46820 O 0
O3 0.09280 0.25000 0.55630 O 0
O4 0.43360 0.25000 0.93460 O 0
O5 0.77540 0.25000 -0.05430 O 0
O6 -0.00020 0.03020 -0.24100 O 0
O7 0.50990 0.02520 -0.28750 O 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
;
2023-05-10T18:53:25+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:40:04+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Cu2+'  converted to 'Cu2+1'
duplicated label 'Cu2+' at index 3 converted to 'Cu2+2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014449
