#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009569.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_9009569
loop_
_publ_author_name
'Mereiter, K.'
_publ_section_title
;
 Die kristallstruktur des voltaits, K2Fe2+5Fe3+3Al[SO4]12*18H2O
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              185
_journal_page_last               202
_journal_volume                  18
_journal_year                    1972
_chemical_formula_sum            'Al Fe8 H72 K2 O66 S12'
_chemical_name_mineral           Voltaite
_space_group_IT_number           228
_symmetry_space_group_name_Hall  '-F 4ud 2vw 3'
_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                   27.254
_cell_length_b                   27.254
_cell_length_c                   27.254
_cell_volume                     20243.740
_database_code_amcsd             0015642
_exptl_crystal_density_diffrn    2.711
_cod_original_sg_symbol_H-M      'F d 3 c'
_cod_original_formula_sum        'K2 Fe8 Al S12 O66 H72'
_cod_database_code               9009569
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,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
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
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
1/2+x,1/4-z,1/4-y
1/2+x,3/4-z,3/4-y
+x,1/4-z,3/4-y
+x,3/4-z,1/4-y
-z,1/4+y,3/4+x
-z,3/4+y,1/4+x
1/2-z,1/4+y,1/4+x
1/2-z,3/4+y,3/4+x
y,3/4-x,1/4-z
y,1/4-x,3/4-z
1/2+y,3/4-x,3/4-z
1/2+y,1/4-x,1/4-z
1/2-x,1/4+z,1/4+y
1/2-x,3/4+z,3/4+y
-x,1/4+z,3/4+y
-x,3/4+z,1/4+y
z,1/4-y,3/4-x
z,3/4-y,1/4-x
1/2+z,1/4-y,1/4-x
1/2+z,3/4-y,3/4-x
-y,3/4+x,1/4+z
-y,1/4+x,3/4+z
1/2-y,3/4+x,3/4+z
1/2-y,1/4+x,1/4+z
x,1/2+z,y
x,+z,1/2+y
1/2+x,1/2+z,1/2+y
1/2+x,+z,y
1/2-z,1/2-y,1/2-x
1/2-z,-y,-x
-z,1/2-y,-x
-z,-y,1/2-x
1/2+y,x,z
1/2+y,1/2+x,1/2+z
+y,x,1/2+z
+y,1/2+x,z
-x,1/2-z,-y
-x,-z,1/2-y
1/2-x,1/2-z,1/2-y
1/2-x,-z,-y
1/2+z,1/2+y,1/2+x
1/2+z,+y,+x
+z,1/2+y,+x
+z,+y,1/2+x
1/2-y,-x,-z
1/2-y,1/2-x,1/2-z
-y,-x,1/2-z
-y,1/2-x,-z
3/4+z,1/4+x,1/2-y
3/4+z,3/4+x,-y
1/4+z,1/4+x,-y
1/4+z,3/4+x,1/2-y
3/4-y,3/4-z,x
3/4-y,1/4-z,1/2+x
1/4-y,3/4-z,1/2+x
1/4-y,1/4-z,x
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
3/4+x,3/4+y,-z
3/4+x,1/4+y,1/2-z
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,+y
1/4-z,1/4-x,+y
1/4-z,3/4-x,1/2+y
3/4+y,3/4+z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
1/4-x,3/4-y,1/2+z
1/4-x,1/4-y,+z
3/4-x,3/4-y,+z
3/4-x,1/4-y,1/2+z
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-z,3/4+x,3/4+y
-z,1/4+x,1/4+y
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
+y,1/4-z,1/4-x
+y,3/4-z,3/4-x
-x,1/4+y,1/4+z
-x,3/4+y,3/4+z
1/2-x,1/4+y,3/4+z
1/2-x,3/4+y,1/4+z
1/2+z,3/4-x,1/4-y
1/2+z,1/4-x,3/4-y
+z,3/4-x,3/4-y
+z,1/4-x,1/4-y
1/2-y,1/4+z,3/4+x
1/2-y,3/4+z,1/4+x
-y,1/4+z,1/4+x
-y,3/4+z,3/4+x
x,1/4-y,1/4-z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
3/4-x,1/2+z,3/4-y
3/4-x,+z,1/4-y
1/4-x,1/2+z,1/4-y
1/4-x,+z,3/4-y
1/4+z,1/2-y,1/4+x
1/4+z,-y,3/4+x
3/4+z,1/2-y,3/4+x
3/4+z,-y,1/4+x
1/4-y,x,3/4-z
1/4-y,1/2+x,1/4-z
3/4-y,x,1/4-z
3/4-y,1/2+x,3/4-z
3/4+x,1/2-z,3/4+y
3/4+x,-z,1/4+y
1/4+x,1/2-z,1/4+y
1/4+x,-z,3/4+y
1/4-z,1/2+y,1/4-x
1/4-z,+y,3/4-x
3/4-z,1/2+y,3/4-x
3/4-z,+y,1/4-x
1/4+y,-x,3/4+z
1/4+y,1/2-x,1/4+z
3/4+y,-x,1/4+z
3/4+y,1/2-x,3/4+z
1/4-x,1/4-z,1/2+y
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
3/4+z,3/4+y,1/2-x
1/4+z,1/4+y,1/2-x
1/4+z,3/4+y,-x
3/4-y,3/4-x,1/2+z
3/4-y,1/4-x,+z
1/4-y,3/4-x,+z
1/4-y,1/4-x,1/2+z
1/4+x,1/4+z,1/2-y
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
3/4-z,3/4-y,1/2+x
1/4-z,1/4-y,1/2+x
1/4-z,3/4-y,x
3/4+y,3/4+x,1/2-z
3/4+y,1/4+x,-z
1/4+y,3/4+x,-z
1/4+y,1/4+x,1/2-z
1/2-z,1/2-x,-y
1/2-z,-x,1/2-y
-z,1/2-x,1/2-y
-z,-x,-y
1/2+y,z,1/2+x
1/2+y,1/2+z,+x
+y,z,+x
+y,1/2+z,1/2+x
-x,-y,-z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
1/2+z,1/2+x,y
1/2+z,+x,1/2+y
+z,1/2+x,1/2+y
+z,+x,y
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 1.00000 0.03065 K 0
Fe1 0.00000 0.00000 0.00000 1.00000 0.00975 Fe 0
Fe2+2 0.25000 0.10260 -0.10260 0.83300 0.01267 Fe 0
Fe3+2 0.25000 0.10260 -0.10260 0.16700 0.01267 Fe 0
Al 0.12500 0.12500 0.12500 1.00000 0.00950 Al 0
S 0.23718 0.27548 0.11810 1.00000 0.01077 S 0
O1 0.24978 0.24675 0.07345 1.00000 0.01634 O 0
O2 0.22387 0.32574 0.10382 1.00000 0.02356 O 0
O3 0.19490 0.25353 0.14252 1.00000 0.03078 O 0
O4 0.27934 0.27529 0.15144 1.00000 0.02406 O 0
Ow5 0.18041 0.42171 0.12172 1.00000 0.02330 O 0
Wat6 0.08957 0.14629 0.07076 0.25000 0.02014 O 2
Wat7 0.06896 0.08872 0.10406 0.25000 0.02330 O 2
H52 0.14900 0.31900 0.07100 1.00000 0.03610 H 0
H53 0.10400 0.30500 0.07900 1.00000 0.03610 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
;
2023-05-18T11:40:29+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 0015642
