#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016958.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_9016958
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: XI.
 Eckhardite, (Ca,Pb)Cu2+Te6+O5(H2O), a new mineral with HCP stair-step layers
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1617
_journal_page_last               1623
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source        'Otto Mountain near Baker, California, USA'
_chemical_formula_sum
'Ca0.962 Cu0.971 Fe0.002 H2 Mg0.005 O6 Pb0.073 Te0.986'
_chemical_name_mineral           Eckhardite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.549
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1606
_cell_length_b                   5.3076
_cell_length_c                   11.4412
_cell_volume                     485.522
_database_code_amcsd             0020260
_exptl_crystal_density_diffrn    4.644
_cod_data_source_file            inputs/fixed/downloads/05/05586.cif
_cod_data_source_block           05586
_cod_original_formula_sum
'Ca.962 Pb.073 Cu.971 Mg.005 Fe.002 Te.986 O6 H2'
_cod_database_code               9016958
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.23620 0.99680 0.36980 0.96200 0.01750 Ca 0
Pb 0.23620 0.99680 0.36980 0.07300 0.01750 Pb 0
Cu 0.89400 0.56330 0.23743 0.97100 0.01320 Cu 0
Mg 0.89400 0.56330 0.23743 0.00500 0.01320 Mg 0
Fe 0.89400 0.56330 0.23743 0.00200 0.01320 Fe 0
Te 0.93390 0.04791 0.11673 0.98600 0.00990 Te 0
O1 0.79180 0.30490 0.05320 1.00000 0.01400 O 0
O2 0.03750 0.26340 0.24230 1.00000 0.01100 O 0
O3 0.07070 0.77240 0.19210 1.00000 0.01100 O 0
O4 0.76330 0.88120 0.18430 1.00000 0.01400 O 0
O5 0.11440 0.15300 0.03220 1.00000 0.01600 O 0
Wat 0.03540 0.75600 0.44950 1.00000 0.02600 O 2
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
;
2023-05-10T18:57:32+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 0020260
