#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017783.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_9017783
loop_
_publ_author_name
'Schluter, J.'
'Malcherek, T.'
'Mihailova, B.'
_publ_section_title
;
 Galloplumbogummite from Tsumeb, Namibia, a new member of the alunite group
 with tetravalent charge balance
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              301
_journal_page_last               309
_journal_volume                  191
_journal_year                    2014
_chemical_compound_source        'Tsumeb, Namibia'
_chemical_formula_sum
'Al1.282 Ca0.095 Fe0.018 Ga1.339 Ge0.36 H6 O14 P1.863 Pb0.905 S0.137'
_chemical_name_mineral           Galloplumbogummite
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.083
_cell_length_b                   7.083
_cell_length_c                   16.742
_cell_volume                     727.399
_database_code_amcsd             0020676
_exptl_crystal_density_diffrn    4.373
_cod_data_source_file            inputs/fixed/downloads/18/18911.cif
_cod_data_source_block           18911
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum
'(Pb.905 Ca.095) Ga1.339 Al1.282 Ge.36 Fe.018 (P1.863 S.137) O14 H6'
_cod_database_code               9017783
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
PbA 0.00000 0.00000 0.00000 0.90500 0.04550 Pb 0
CaA 0.00000 0.00000 0.00000 0.09500 0.04550 Ca 0
GaB 0.50000 0.00000 0.50000 0.44640 0.00920 Ga 0
AlB 0.50000 0.00000 0.50000 0.42720 0.00920 Al 0
GeB 0.50000 0.00000 0.50000 0.12000 0.00920 Ge 0
FeB 0.50000 0.00000 0.50000 0.00600 0.00920 Fe 0
PX 0.00000 0.00000 0.30910 0.93170 0.01350 P 0
SX 0.00000 0.00000 0.30910 0.06830 0.01350 S 0
O1 0.00000 0.00000 0.60060 1.00000 0.01970 O 0
O2 0.21580 -0.21580 0.05690 1.00000 0.01780 O 0
O3 0.12680 -0.12680 0.13500 1.00000 0.01470 O 0
H1 0.20700 -0.20700 0.13700 1.00000 0.06000 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
;
2023-05-23T09:21:32+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 0020676
