#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/71/9017148.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_9017148
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            'Al Fe6.44 H24 K1.872 Mg1.56 O66 S12 Tl0.128'
_chemical_name_mineral           Voltaite
_space_group_IT_number           228
_space_group_name_Hall           '-F 4ud 2vw 3'
_space_group_name_H-M_alt        'F d -3 c :2'
_symmetry_space_group_name_H-M   'F d -3 c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   27.2635
_cell_length_b                   27.2635
_cell_length_c                   27.2635
_cell_volume                     20264.917
_database_code_amcsd             0020897
_exptl_crystal_density_diffrn    2.608
_cod_data_source_file            inputs/fixed/downloads/05/05869.cif
_cod_data_source_block           05869
_cod_original_cell_volume        20264.918
_cod_original_sg_symbol_H-M      'F d 3 c'
_cod_original_formula_sum
'(K1.872 Tl.128) (Fe6.44 Mg1.56) Al S12 O66 H24'
_cod_database_code               9017148
loop_
_space_group_symop_operation_xyz
x,y,z
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1/2+x,y,1/2+z
1/2+x,1/2+y,z
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3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4-y,1/2+z,1/4-x
3/4-y,+z,3/4-x
1/4-y,1/2+z,3/4-x
1/4-y,+z,1/4-x
1/4+x,1/2-y,3/4+z
1/4+x,-y,1/4+z
3/4+x,1/2-y,1/4+z
3/4+x,-y,3/4+z
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,x,1/4-y
1/4-z,1/2+x,3/4-y
3/4+y,1/2-z,1/4+x
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1/4-x,+y,1/4-z
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3/4-x,+y,3/4-z
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1/2-z,-y,-x
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3/4-y,3/4-z,x
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3/4-z,1/4-x,1/2+y
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3/4+y,1/2-x,3/4+z
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1/4-x,3/4-z,+y
3/4-x,1/4-z,+y
3/4-x,3/4-z,1/2+y
3/4+z,1/4+y,-x
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3/4+x,1/4+z,-y
3/4+x,3/4+z,1/2-y
3/4-z,1/4-y,x
3/4-z,3/4-y,1/2+x
1/4-z,1/4-y,1/2+x
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1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-y,-z,-x
-y,1/2-z,1/2-x
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 0.25000 0.25000 0.25000 0.93600 0.03580 K 0
Tl 0.25000 0.25000 0.25000 0.06400 0.03580 Tl 0
Fe1 0.00000 0.00000 0.00000 0.98200 0.01520 Fe 0
Mg1 0.00000 0.00000 0.00000 0.01800 0.01520 Mg 0
Fe2 0.25000 0.10274 -0.10274 0.74600 0.01700 Fe 0
Mg2 0.25000 0.10274 -0.10274 0.25400 0.01700 Mg 0
Al 0.12500 0.12500 0.12500 1.00000 0.01290 Al 0
S 0.23742 0.27552 0.11854 1.00000 0.01480 S 0
O1 0.24984 0.24646 0.07377 1.00000 0.02300 O 0
O2 0.22466 0.32600 0.10409 1.00000 0.02980 O 0
O3 0.19484 0.25393 0.14332 1.00000 0.03910 O 0
O4 0.28004 0.27514 0.15208 1.00000 0.03030 O 0
OW5 0.18263 0.41982 0.12142 1.00000 0.01630 O 0
OW6 0.08960 0.14640 0.07030 0.25000 0.03000 O 0
OW7 0.06920 0.08890 0.10410 0.25000 0.03000 O 0
H52 0.17200 0.42400 0.15300 1.00000 0.08000 H 0
H53 0.16700 0.43300 0.09400 1.00000 0.08000 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:57:48+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 0020897
