#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/96/9009621.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_9009621
loop_
_publ_author_name
'Effenberger, H.'
_publ_section_title
;
 The crystal structure of mammothite, Pb6Cu4AlSbO2(OH)16Cl4(SO4)2
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              279
_journal_page_last               288
_journal_volume                  34
_journal_year                    1985
_chemical_compound_source        'Mammoth vein, Tiger, Arizona, USA'
_chemical_formula_sum            'Al Cl4 Cu4 H16 O26 Pb6 S2 Sb'
_chemical_name_mineral           Mammothite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.44
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.93
_cell_length_b                   7.33
_cell_length_c                   11.35
_cell_volume                     1455.640
_database_code_amcsd             0015702
_exptl_crystal_density_diffrn    5.211
_cod_original_formula_sum        'Pb6 Cu4 Al Sb O26 Cl4 S2 H16'
_cod_database_code               9009621
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-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 0.21037 0.00000 0.17947 0.01790 Pb 0
Pb2 0.42277 0.25855 0.20296 0.01890 Pb 0
Cu1 0.25000 0.25000 0.50000 0.01550 Cu 0
Cu2 0.10420 0.00000 0.36850 0.01510 Cu 0
Al 0.00000 0.00000 0.50000 0.00900 Al 0
Sb 0.00000 0.00000 0.00000 0.01430 Sb 0
O 0.00210 0.00000 -0.16950 0.01500 O 0
O-H1 0.23860 0.00000 -0.43930 0.01900 O 1
O-H2 0.08720 0.00000 -0.34420 0.01700 O 1
O-H3 0.08310 0.18540 0.04260 0.01900 O 1
O-H4 0.04090 0.17170 0.41730 0.01600 O 1
O-H5 0.16950 0.18330 0.33980 0.01400 O 1
Cl1 0.36790 0.00000 0.39630 0.03000 Cl 0
Cl2 0.44910 0.00000 -0.19950 0.02300 Cl 0
S1 0.24970 0.00000 -0.09530 0.01500 S 0
OS1 0.17760 0.00000 -0.07090 0.02000 O 0
OS2 0.31030 0.00000 0.02980 0.03600 O 0
OS3 0.24820 0.15960 -0.16860 0.03400 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
;
2023-05-10T18:52:03+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
;
2024-08-02T12:21:22+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH2' -> 'O-H2'
'OH3' -> 'O-H3'
'OH4' -> 'O-H4'
'OH5' -> 'O-H5'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015702
