#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/53/9005324.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_9005324
loop_
_publ_author_name
'Krause, W.'
'Belendorff, K.'
'Bernhardt, H. J.'
'McCammon, C. A.'
'Effenberger, H.'
'Mikenda, W.'
_publ_section_title
;Crystal chemistry of the tsumcorite-group minerals. New data on
 ferrilotharmeyerite, tsumcorite, thometzekite, mounanaite, helmutwinklerite,
 and a redefinition of gartrellite
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              179
_journal_page_last               206
_journal_volume                  10
_journal_year                    1998
_chemical_compound_source        'Tsumeb mine, Namibia'
_chemical_formula_sum            'As1.234 Cu2 H2 O10 Pb S0.766'
_chemical_name_mineral           Thometzekite
_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                 116.99
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.077
_cell_length_b                   6.300
_cell_length_c                   7.661
_cell_volume                     390.380
_database_code_amcsd             0006709
_exptl_crystal_density_diffrn    5.218
_cod_original_formula_sum        'Pb Cu2 (As1.234 S.766) (O10 H2)'
_cod_database_code               9005324
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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
PbMe1 0.00000 0.00000 0.00000 1.00000 0.03014 Pb 0
CuMe2 0.25000 0.25000 0.50000 1.00000 0.01824 Cu 0
AsX 0.91670 0.50000 0.20970 0.61700 0.01836 As 0
SX 0.91670 0.50000 0.20970 0.38300 0.01836 S 0
O-H1 0.34260 0.50000 0.42040 1.00000 0.02419 O 1
O2 0.30830 0.00000 0.32670 1.00000 0.02926 O 0
O3 0.03080 0.28870 0.26230 1.00000 0.02318 O 0
O4 0.20840 0.50000 0.01800 1.00000 0.03572 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
;
2023-05-10T18:49:59+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 0006709
