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#$Date: 2025-08-18 15:29:48 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301772 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/11/1011177.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011177
loop_
_publ_author_name
'Beevers, C A'
'Lipson, H'
_publ_section_title              'Crystal structure of the alums'
_journal_coden_ASTM              NATUAS
_journal_name_full               'Nature (London)'
_journal_page_first              327
_journal_page_last               327
_journal_volume                  134
_journal_year                    1934
_chemical_compound_source        'alum - synthetic'
_chemical_formula_structural     'K Al (S O4)2 (H2 O)12'
_chemical_formula_sum            'Al H24 K O20 S2'
_chemical_name_mineral           Alum-K
_chemical_name_systematic
;
Potassium aluminium sulfate(VI) dodecahydrate
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 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                   12.18
_cell_length_b                   12.18
_cell_length_c                   12.18
_cell_volume                     1806.9
_exptl_crystal_density_meas      1.76
_cod_original_formula_sum        'H24 Al K O20 S2'
_cod_database_code               1011177
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 b 0.5 0.5 0.5 1. 0 d
Al1 Al3+ 4 a 0. 0. 0. 1. 0 d
S1 S6+ 8 c 0.31 0.31 0.31 1. 0 d
O1 O2- 8 c 0.24 0.24 0.24 1. 0 d
O2 O2- 24 d 0.3 0.27 0.43 1. 0 d
O3 O2- 24 d 0.04 0.13 0.3 1. 2 d
O4 O2- 24 d 0.02 -0.02 0.16 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
S6+ 6.000
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139036599
