#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/18/9011815.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_9011815
loop_
_publ_author_name
'Effenberger, H.'
'Krause, W.'
'Bernhardt, H. J.'
'Martin, M.'
_publ_section_title
;
 On the symmetry of tsumcorite group minerals based on the new species
 rappoldite and zincgartrellite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1109
_journal_page_last               1126
_journal_paper_doi               10.1180/002646100549922
_journal_volume                  64
_journal_year                    2000
_chemical_compound_source
'Rappold mine, near Schneeberg, Saxony, Germany'
_chemical_formula_sum            'As2 Co H4 Ni0.64 O10 Pb Zn0.36'
_chemical_name_mineral           Rappoldite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.19
_cell_angle_beta                 70.41
_cell_angle_gamma                69.23
_cell_formula_units_Z            1
_cell_length_a                   5.595
_cell_length_b                   5.572
_cell_length_c                   7.593
_cell_volume                     201.911
_database_code_amcsd             0014555
_exptl_crystal_density_diffrn    5.273
_cod_original_formula_sum        'Pb (Co Ni.64 Zn.36) As2 (O10 H4)'
_cod_database_code               9011815
loop_
_space_group_symop_operation_xyz
x,y,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
PbMe1 0.00000 0.00000 0.00000 1.00000 0.03400 Pb 0
CoMe2a 0.00000 0.50000 0.50000 0.50000 0.02100 Co 0
NiMe2a 0.00000 0.50000 0.50000 0.32000 0.02100 Ni 0
ZnMe2a 0.00000 0.50000 0.50000 0.18000 0.02100 Zn 0
CoMe2b 0.50000 0.00000 0.50000 0.50000 0.02010 Co 0
NiMe2b 0.50000 0.00000 0.50000 0.32000 0.02010 Ni 0
ZnMe2b 0.50000 0.00000 0.50000 0.18000 0.02010 Zn 0
As 0.42410 0.42200 0.77510 1.00000 0.02030 As 0
Wat1 0.15750 0.15560 0.40450 1.00000 0.03300 O 2
O2 0.31190 0.31260 0.64460 1.00000 0.02300 O 0
O3a 0.24720 0.68430 0.26110 1.00000 0.03000 O 0
O3b 0.68200 0.24560 0.26080 1.00000 0.02700 O 0
O4 0.28380 0.28030 0.00560 1.00000 0.05400 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
;
2023-05-10T18:53:29+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 0014555
