#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009467.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_9009467
loop_
_publ_author_name
'Hawthorne, F. C.'
'Groat, L. A.'
_publ_section_title
;
 The crystal structure and chemical composition of cumengeite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              157
_journal_page_last               162
_journal_paper_doi               10.1180/minmag.1986.050.355.21
_journal_volume                  50
_journal_year                    1986
_chemical_compound_source        'Boleo, Baja California, Mexico'
_chemical_formula_sum            'Cl42 Cu20 H40 O40 Pb21'
_chemical_name_mineral           Cumengeite
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.065
_cell_length_b                   15.065
_cell_length_c                   24.436
_cell_volume                     5545.853
_database_code_amcsd             0014482
_exptl_crystal_density_diffrn    4.666
_cod_original_cell_volume        5545.854
_cod_original_formula_sum        'Pb21 Cu20 Cl42 (O40 H40)'
_cod_database_code               9009467
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,-x,z
1/2-y,1/2-x,1/2+z
y,x,-z
1/2+y,1/2+x,1/2-z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
y,x,z
1/2+y,1/2+x,1/2+z
-y,-x,-z
1/2-y,1/2-x,1/2-z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-z
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 0.00000 1.00000 0.04000 Pb 0
Pb2 0.00000 0.00000 0.31990 1.00000 0.04600 Pb 0
Pb3 0.27634 0.00000 0.23459 1.00000 0.03900 Pb 0
Pb4 0.19780 0.19780 0.36453 1.00000 0.03800 Pb 0
Pb5 0.50000 0.00000 0.41040 0.50000 0.03900 Pb 0
Cu1 0.25990 0.09620 0.09100 1.00000 0.03400 Cu 0
Cu2 0.26100 0.26100 0.00000 1.00000 0.03700 Cu 0
Cl1 0.13180 0.13180 0.00000 1.00000 0.05100 Cl 0
Cl2 0.38150 0.12690 0.17860 1.00000 0.04500 Cl 0
Cl3 0.00000 0.00000 0.11870 1.00000 0.04700 Cl 0
Cl4 0.16960 0.00000 0.37650 1.00000 0.06100 Cl 0
Cl5 0.12740 0.12740 0.24610 1.00000 0.04900 Cl 0
Cl6 0.37010 0.00000 0.50000 1.00000 0.07200 Cl 0
O-H1 0.30070 0.17620 0.44120 1.00000 0.03200 O 1
O-H2 0.18500 0.18500 0.12750 1.00000 0.03800 O 1
O-H3 0.21200 0.00000 0.13570 1.00000 0.03900 O 1
O-H4 0.32720 0.00000 0.05710 1.00000 0.03700 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
;
2023-05-10T18:51:47+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_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:20+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH2' -> 'O-H2'
'OH3' -> 'O-H3'
'OH4' -> 'O-H4'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014482
