#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016937.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_9016937
loop_
_publ_author_name
'Kampf, A. R.'
'Mills, S. J.'
'Housley, R. M.'
'Rossman, G. R.'
'Marty, J.'
'Thorne, B.'
_publ_section_title
;
 Lead-tellurium oxysalts from Otto Mountain near Baker, California:
 X. Bairdite, Pb2Cu2+4Te6+2O10(OH)2(SO4)(H2O), a new mineral with thick HCP layers
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1315
_journal_page_last               1321
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source        'Otto Mountain near Baker, California, USA'
_chemical_formula_sum            'Cu2 H2 O8.5 Pb0.999 S0.5 Te'
_chemical_name_mineral           Bairdite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.815
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3126
_cell_length_b                   5.2267
_cell_length_c                   9.4878
_cell_volume                     679.414
_database_code_amcsd             0019857
_exptl_crystal_density_diffrn    6.020
_cod_data_source_file            inputs/fixed/downloads/05/05565.cif
_cod_data_source_block           05565
_cod_original_cell_volume        679.413
_cod_original_formula_sum        'Pb.999 Cu2 Te S.5 O8.5 H2'
_cod_database_code               9016937
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pb 0.34148 0.07950 0.39773 0.87300 Pb 0
PbA 0.34210 0.96500 0.43700 0.04900 Pb 0
PbB 0.34150 0.85000 0.41120 0.07700 Pb 0
Cu1 0.79260 0.47580 0.84720 1.00000 Cu 0
Cu2 0.90790 0.52820 0.19160 1.00000 Cu 0
Te 0.16195 0.49330 0.49077 1.00000 Te 0
S 0.53340 0.08700 0.19930 0.50000 S 0
O1 0.85770 0.14400 0.83620 1.00000 O 0
O2 0.07660 0.20900 0.48360 1.00000 O 0
O3 0.27000 0.29100 0.60110 1.00000 O 0
O-H4 0.04530 0.69600 0.36870 1.00000 O 1
O5 0.17570 0.15600 0.80800 1.00000 O 0
O6 0.76480 0.29100 0.01200 1.00000 O 0
O7 0.62670 0.09100 0.18300 0.50000 O 0
Wat7 0.62670 0.09100 0.18300 0.50000 O 2
O8 0.53000 0.03200 0.35400 0.50000 O 0
O9 0.49300 0.86200 0.11500 0.50000 O 0
O10 0.48000 0.32900 0.14200 0.50000 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
;
2023-05-10T18:57:30+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 0019857
