#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/71/9017147.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_9017147
loop_
_publ_author_name
'Biagioni, C.'
'Mauro, D.'
'Pasero, M.'
'Bonaccorsi, E.'
'Lepore, G. O.'
'Zaccarini, F.'
'Skogby, H.'
_publ_section_title
;
 Crystal-chemistry of sulfates from the Apuan Alps (Tuscany, Italy).
 VI. Tl-bearing alum-(K) and voltaite from the Fornovolasco mining complex
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1088
_journal_page_last               1098
_journal_volume                  105
_journal_year                    2020
_chemical_compound_source        'Fornovolasco mine, Apuan Alps, Italy'
_chemical_formula_sum            'Al0.877 Fe0.123 H24 K0.879 O20 S2 Tl0.121'
_chemical_name_mineral           Alum-(K)
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2030
_cell_length_b                   12.2030
_cell_length_c                   12.2030
_cell_volume                     1817.188
_database_code_amcsd             0020896
_exptl_crystal_density_diffrn    1.820
_cod_data_source_file            inputs/fixed/downloads/05/05868.cif
_cod_data_source_block           05868
_cod_original_sg_symbol_H-M      'P a 3'
_cod_original_formula_sum        '(K.879 Tl.121) (Al.877 Fe.123) S2 O20 H24'
_cod_database_code               9017147
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+z,x,1/2-y
z,1/2-x,1/2+y
1/2-z,1/2+x,y
-z,-x,-y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2+x,y,1/2-z
-x,-y,-z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2-y,1/2+z,x
1/2+y,z,1/2-x
y,1/2-z,1/2+x
-y,-z,-x
-x,1/2+y,1/2-z
1/2+x,1/2-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
K 0.50000 0.50000 0.50000 0.87900 0.05260 K 0
Tl 0.50000 0.50000 0.50000 0.12100 0.05260 Tl 0
Al 0.00000 0.00000 0.00000 0.87700 0.01780 Al 0
Fe 0.00000 0.00000 0.00000 0.12300 0.01780 Fe 0
S 0.30852 0.30852 0.30852 1.00000 0.02250 S 0
OW1 0.15320 0.01817 -0.01744 1.00000 0.02560 O 0
H11 0.20500 0.02800 0.04100 1.00000 0.06600 H 0
H12 0.18700 0.04400 -0.08300 1.00000 0.06800 H 0
OW2 0.04621 0.13636 0.30100 1.00000 0.03740 O 0
H21 -0.00200 0.19500 0.29100 1.00000 0.06900 H 0
H22 0.11500 0.16800 0.30000 1.00000 0.10000 H 0
O3 0.24030 0.24030 0.24030 0.77000 0.06580 O 0
O4 0.26520 0.42090 0.31150 0.77000 0.04610 O 0
O3A 0.37610 0.37610 0.37610 0.23000 0.06580 O 0
O4A 0.28730 0.20410 0.36460 0.23000 0.04610 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
;
2023-05-10T18:57:46+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 0020896
