#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/49/9014968.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_9014968
loop_
_publ_author_name
'Kampf, A. R.'
'Mills, S. J.'
'Housley, R. M.'
'Marty, J.'
'Thorne, B.'
_publ_section_title
;
 Lead-tellurium oxysalts from Otto Mountain near Baker, California: V.
 Timroseite, Pb2Cu2+5(Te6+O6)2(OH)2, and paratimroseite,
 Pb2Cu2+4(Te6+O6)2(H2O)2, two new tellurates with Te-Cu polyhedral sheets
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1560
_journal_page_last               1568
_journal_paper_doi               10.2138/am.2010.3514
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Otto Mountain, Baker, California'
_chemical_formula_sum            'Cu5 H2 O14 Pb2.04 Te2'
_chemical_name_mineral           Timroseite
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P -2 2ac'
_symmetry_space_group_name_H-M   'P 21 n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.2000
_cell_length_b                   9.6225
_cell_length_c                   11.5340
_cell_volume                     577.127
_database_code_amcsd             0017721
_exptl_crystal_density_diffrn    7.030
_cod_original_formula_sum        'Pb2.04 Cu5 Te2 O14 H2'
_cod_database_code               9014968
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,-y,1/2+z
x,y,-z
1/2+x,-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 0.12300 0.03560 0.00000 0.94000 0.02290 Pb 0
Pb1a 0.12500 0.07700 0.00000 0.09000 0.06000 Pb 0
Pb2 0.38200 0.38682 0.50000 0.84000 0.02080 Pb 0
Pb2a 0.27900 0.39600 0.50000 0.17000 0.06200 Pb 0
Cu1 0.66940 0.89920 0.18488 1.00000 0.01460 Cu 0
Cu2 0.72040 0.59878 0.32206 1.00000 0.01550 Cu 0
Cu3 0.13040 0.71440 0.50000 1.00000 0.02220 Cu 0
Te 0.20050 0.74917 0.24990 1.00000 0.01220 Te 0
O1 0.38170 0.67470 0.38170 1.00000 0.01600 O 0
O2 0.00130 0.82590 0.12360 1.00000 0.01430 O 0
O3 0.35330 0.93090 0.27880 1.00000 0.01890 O 0
O4 0.91920 0.77160 0.36120 1.00000 0.01350 O 0
O5 0.03650 0.57180 0.21780 1.00000 0.01600 O 0
O6 0.50440 0.71730 0.15870 1.00000 0.01800 O 0
O-H1 0.53000 0.94730 0.00000 1.00000 0.02100 O 1
O-H2 0.79800 0.50660 0.50000 1.00000 0.02400 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
;
2023-05-10T18:55:40+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 0017721
