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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/16/1521693.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_1521693
loop_
_publ_author_name
'Onoda-Yamamuro, N.'
'Yamamuro, O.'
'Matsuo, T.'
'Ichikawa, M.'
'Ibberson, R.M.'
'David, W.I.F.'
_publ_section_title
;
 Neutron diffraction study on hydrogen bond structure in K3 H (Se O4)2 and
 K3 D (Se O4)2 crystals
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              8559
_journal_page_last               8565
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'D K3 O8 Se2'
_chemical_name_systematic        'K3 D (Se O4)2'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.617
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.08029
_cell_length_b                   5.87311
_cell_length_c                   14.86206
_cell_volume                     855.141
_citation_journal_id_ASTM        JCOMEL
_cod_data_source_file            Onoda-Yamamuro_JCOMEL_2000_1517.cif
_cod_data_source_block           D1K3O8Se2
_cod_original_cell_volume        855.1411
_cod_original_sg_symbol_Hall     '-C 2yc (z,y,-x)'
_cod_original_formula_sum        'D1 K3 O8 Se2'
_cod_database_code               1521693
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,-z
-x,-y,-z
x-1/2,-y,z
x,y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-x,-y+1/2,-z+1/2
x-1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O3 O-2 0.6251 0.2495 0.1546 1 0.0
K2 K+1 0.6524 0.7377 0.1968 1 0.0
D1 D+1 0.485 0.0394 -0.0035 0.5 0.0
O2 O-2 0.4343 0.1832 0.0014 1 0.0
O4 O-2 0.3821 0.4675 0.1304 1 0.0
O1 O-2 0.3977 0.0131 0.1587 1 0.0
Se1 Se+6 0.4595 0.2339 0.1163 1 0.0
K1 K+1 0.25 0.7594 0 1 0.0
