#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/20/00/1200012.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_1200012
loop_
_publ_author_name
'Ojima, K'
'Nishihata, Y'
'Sawada, A'
_publ_section_title
;
Structure of potassium sulfate at temperatures from 296K down to 15K
;
_journal_coden_ASTM              ASBSDK
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              287
_journal_page_last               293
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     'K2 (S O4)'
_chemical_formula_sum            'K2 O4 S'
_chemical_name_systematic        'Potassium sulfate(VI)'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7704(3)
_cell_length_b                   10.0712(9)
_cell_length_c                   7.4776(4)
_cell_volume                     434.6
_refine_ls_R_factor_all          0.036
_cod_database_code               1200012
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,y,z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
K1 0.0169(2) 0. 0. 0.0197(2) 0.0006(2) 0.0164(2)
K2 0.0185(2) 0. 0. 0.0150(1) -0.0005(1) 0.0132(1)
S1 0.0101(1) 0. 0. 0.0095(1) -0.0005(1) 0.0101(1)
O1 0.0382(1) 0. 0. 0.0318(10) -0.0019(7) 0.0089(5)
O2 0.0254(8) 0. 0. 0.0120(6) -0.0044(5) 0.0210(7)
O3 0.0140(4) -0.0063(4) 0.0032(5) 0.0227(5) 0.0052(5) 0.0298(6)
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 c 0.25 0.08935(6) 0.17398(7) 1. 0 d
K2 K1+ 4 c 0.25 0.79550(5) 0.48915(7) 1. 0 d
S1 S6+ 4 c 0.25 0.41985(5) 0.23295(7) 1. 0 d
O1 O2- 4 c 0.25 0.4162(3) 0.0368(3) 1. 0 d
O2 O2- 4 c 0.25 0.5585(2) 0.2976(3) 1. 0 d
O3 O2- 8 d 0.0412(3) 0.3522(2) 0.3017(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
S6+ 6.000
O2- -2.000