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#$Date: 2018-01-29 00:00:07 +0200 (Mon, 29 Jan 2018) $
#$Revision: 205833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/05/2000581.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2000581
loop_
_publ_author_name
'Ichikawa, M.'
'Sato, S.'
'Komukae, M.'
'Osaka, T.'
_publ_section_title
;
 Structure of ferroelastic K₃H(SeO₄)₂
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1569
_journal_page_last               1571
_journal_paper_doi               10.1107/S0108270192001379
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'H1,3K1,2(O4 Se1)'
_chemical_formula_sum            'H K3 O8 Se2'
_chemical_formula_weight         404.2
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-A 2ya'
_space_group_name_H-M_alt        'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.640(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1291(8)
_cell_length_b                   5.9038(5)
_cell_length_c                   14.9610(10)
_cell_volume                     869.44(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    9.86
_exptl_crystal_density_diffrn    3.086
_exptl_crystal_F_000             760
_cod_data_source_file            ab0265.cif
_cod_data_source_block           ab0265a
_cod_depositor_comments
;
 Adding the isotropic displacement parameter values after consulting
 the original publication.

 Antanas Vaitkus,
 2018-01-28

 Correcting the space group by changing it from 'A 1 1 2/a' to 'A 1 2/a 1'
 after consulting the original publication.

 Antanas Vaitkus,
 2018-01-28
;
_cod_original_cell_volume        869.50(10)
_cod_original_formula_sum        'H1 K3 O8 Se2'
_cod_database_code               2000581
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z
3 -x,-y,-z
4 x+1/2,-y,z
5 x,y+1/2,z+1/2
6 -x+1/2,y+1/2,-z+1/2
7 -x,-y+1/2,-z+1/2
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
K(1) .25000 .75538(18) .0 2.02(1)
K(2) .65190(7) .73701(13) .19654(5) 2.78(1)
Se .46014(3) .23210(5) .11609(2) 1.53(1)
O(1) .3988(3) .0129(4) .15747(16) 2.73(3)
O(2) .4348(2) .1814(4) .00184(14) 2.86(3)
O(3) .62361(19) .2498(5) .15443(15) 1.97(3)
O(4) .3826(3) .4641(4) .12910(17) 3.70(3)
H .50000 .0 .0 9.8(26)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) Se O(2) 105.30(10)
O(1) Se O(3) 111.60(10)
O(1) Se O(4) 113.00(10)
O(2) Se O(3) 105.50(10)
O(2) Se O(4) 108.00(10)
O(3) Se O(4) 112.80(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
K(1) O(1) 2.909(2)
K(1) O(2) 3.131(3)
K(1) O(2) 3.222(2)
K(1) O(3) 2.894(2)
K(1) O(4) 2.696(3)
K(2) O(1) 2.977(3)
K(2) O(1) 3.077(3)
K(2) O(1) 2.782(3)
K(2) O(2) 2.930(2)
K(2) O(3) 2.944(3)
K(2) O(3) 3.092(3)
K(2) O(3) 2.785(2)
K(2) O(4) 3.124(3)
K(2) O(4) 3.000(3)
K(2) O(4) 3.236(3)
Se O(1) 1.620(2)
Se O(2) 1.694(2)
Se O(3) 1.623(2)
Se O(4) 1.614(2)
O(1) O(2) 2.635(3)
O(1) O(3) 2.682(3)
O(1) O(4) 2.696(3)
O(2) O(3) 2.641(3)
O(2) O(4) 2.677(3)
O(3) O(4) 2.696(3)
