#------------------------------------------------------------------------------
#$Date: 2023-05-18 12:25:40 +0300 (Thu, 18 May 2023) $
#$Revision: 283857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/43/9014312.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_9014312
loop_
_publ_author_name
'Kampf, A. R.'
'Housley, R. M.'
'Marty, J.'
_publ_section_title
;
 Lead-tellurium oxysalts from Otto Mountain near Baker, California: III.
 Thorneite, Pb6(Te6+2O10)(CO3)Cl2(H2O), the first mineral with
 edge-sharing octahedral tellurate dimers
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1548
_journal_page_last               1553
_journal_paper_doi               10.2138/am.2010.3512
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Otto Mountain, Baker, California'
_chemical_formula_sum            'C H2.5 Cl1.5 O14.5 Pb6 Te2'
_chemical_name_mineral           Thorneite
_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                 101.112
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.305
_cell_length_b                   11.059
_cell_length_c                   7.564
_cell_volume                     1748.758
_database_code_amcsd             0017719
_exptl_crystal_density_diffrn    6.830
_cod_original_formula_sum        'Pb6 Te2 C Cl1.5 O14.5 H2.5'
_cod_database_code               9014312
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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pb1 0.63753 0.09635 0.15303 1.00000 0.01860 Pb 0
Pb2 0.69515 0.41296 0.96922 1.00000 0.02200 Pb 0
Pb3 0.55264 0.24366 0.52254 1.00000 0.02830 Pb 0
Te 0.78842 0.30010 0.36271 1.00000 0.01340 Te 0
C 0.50000 0.98220 0.25000 1.00000 0.02500 C 0
Cl 0.58840 0.39330 0.16820 0.75000 0.05700 Cl 0
O-H 0.58840 0.39330 0.16820 0.25000 0.05700 O 1
O1 0.50000 0.09900 0.25000 1.00000 0.05200 O 0
O2 0.54870 0.92650 0.21830 1.00000 0.04400 O 0
O3 0.78150 0.45260 0.24790 1.00000 0.02600 O 0
O4 0.64510 0.27170 0.73670 1.00000 0.02000 O 0
O5 0.72690 0.23380 0.16540 1.00000 0.01600 O 0
O6 0.64350 0.13810 0.45340 1.00000 0.01400 O 0
O7 0.72010 0.34600 0.49370 1.00000 0.01200 O 0
Owat 0.50000 0.39100 0.75000 1.00000 0.08900 O 0
H 0.52500 0.44200 0.82900 1.00000 0.08000 H 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:42:47+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 0017719
