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#$Date: 2018-02-09 14:25:34 +0200 (Fri, 09 Feb 2018) $
#$Revision: 206338 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/18/2001841.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_2001841
loop_
_publ_author_name
'Łukaszewicz, K.'
'Pietraszko, A.'
'Augustyniak, M. A.'
_publ_section_title
;
 Structure of (NH₄)₃H(SeO₄)₂ in high-temperature phases I and
 II
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              430
_journal_page_last               433
_journal_paper_doi               10.1107/S010827019200739X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'H13 N3 O8 Se2'
_chemical_formula_weight         341.04
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   6.0640(10)
_cell_length_b                   6.0640(10)
_cell_length_c                   22.904(5)
_cell_volume                     729.4(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    6.88
_exptl_crystal_density_diffrn    2.33
_exptl_crystal_F_000             498
_cod_data_source_file            na0025.cif
_cod_data_source_block           na0025b
_cod_depositor_comments
;
 Adding the atom site occupancy values after consulting the original
 publication.

 Antanas Vaitkus,
 2018-02-09
;
_cod_original_sg_symbol_H-M      'R -3 {hexagonal axes}'
_cod_database_code               2001841
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -x+2/3,-y+1/3,-z+1/3
11 y+2/3,-x+y+1/3,-z+1/3
12 x-y+2/3,x+1/3,-z+1/3
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -x+1/3,-y+2/3,-z+2/3
17 y+1/3,-x+y+2/3,-z+2/3
18 x-y+1/3,x+2/3,-z+2/3
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
Se .0 .0 .40906(3) 1 .039
O(1) .2918(6) .1634(8) .4301(2) 1 .079
O(2) .041(2) .0773(16) .3376(3) 0.33333333333333(3) .061
N(1) .0 .0 .0 1 .046
N(2) .0 .0 .1974(3) 1 .053
H(1) .123(3) .226(7) .326(3) 0.16666666666666(6) .019
H(2) .0 .0 .037(3) 0.5 .066
H(3) .062(6) .112(3) .018(2) 0.5 .071
H(4) .0 .0 .149(5) 1 .131
H(5) .062(3) .141(3) .223(2) 1 .135
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Se O(1) 1.610(3)
Se H(1) 2.24(5)
Se O(1) 1.610(3)
Se O(2) 1.687(7)
Se H(1) 2.24(5)
Se H(1) 2.24(5)
Se H(5) 2.872(19)
Se H(5) 2.872(13)
N(1) H(3) 0.71(3)
N(1) H(3) 0.71(3)
N(1) H(3) 0.71(3)
N(1) H(3) 0.71(3)
N(2) H(5) 0.94(3)
N(2) H(5) 0.94(3)
O(1) O(1) 2.660(6)
O(1) O(2) 2.873(8)
O(1) H(2) 2.41(4)
O(1) H(4) 2.31(3)
O(1) H(5) 2.549(13)
O(2) O(1) 2.550(11)
O(2) O(2) 2.696(16)
O(2) O(2) 0.704(9)
O(2) H(1) 1.45(2)
O(2) H(1) 1.463(19)
H(1) Se 2.80(4)
H(1) O(2) 1.46(2)
H(1) O(2) 1.45(2)
H(1) H(1) 1.19(5)
H(1) H(1) 2.055(17)
H(2) O(1) 2.41(4)
H(2) O(1) 2.41(4)
H(2) H(3) 1.37(7)
H(2) H(3) 1.37(7)
H(2) H(3) 1.37(7)
H(3) H(2) 1.37(7)
H(3) H(3) 1.022(17)
H(3) H(3) 1.022(17)
H(4) H(5) 1.84(7)
H(4) O(1) 2.31(3)
H(4) H(5) 1.84(7)
H(5) Se 2.872(19)
H(5) O(1) 2.549(14)
H(5) H(5) 1.290(17)
Se O(2) 1.687(8)
Se O(1) 1.610(5)
Se O(2) 1.687(8)
Se H(1) 2.80(4)
Se H(1) 2.80(4)
Se H(1) 2.80(3)
Se H(5) 2.872(19)
N(1) H(2) 0.84(6)
N(1) H(2) 0.84(6)
N(1) H(3) 0.71(3)
N(1) H(3) 0.71(3)
N(2) H(4) 1.10(6)
N(2) H(5) 0.94(3)
O(1) O(2) 2.507(10)
O(1) O(1) 2.660(6)
O(1) O(2) 2.550(10)
O(1) H(3) 2.28(4)
O(1) H(5) 2.28(2)
O(2) H(1) 0.82(3)
O(2) O(1) 2.873(9)
O(2) O(2) 0.704(9)
O(2) H(1) 1.913(18)
O(2) H(1) 2.564(18)
O(2) H(1) 2.526(14)
H(1) O(2) 1.913(18)
H(1) O(2) 2.526(18)
H(1) O(2) 2.56(2)
H(1) H(1) 2.055(17)
H(2) H(3) 0.73(5)
H(2) O(1) 2.41(4)
H(2) H(2) 1.68(12)
H(2) H(3) 0.73(5)
H(2) H(3) 0.73(5)
H(3) O(1) 2.28(4)
H(3) H(3) 1.43(6)
H(3) H(3) 1.00(9)
H(3) H(3) 1.00(8)
H(4) O(1) 2.31(3)
H(4) O(1) 2.31(3)
H(4) H(5) 1.84(7)
H(5) O(1) 2.28(2)
H(5) H(5) 1.290(17)
