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#$Date: 2018-07-19 21:27:25 +0100 (Thu, 19 Jul 2018) $
#$Revision: 209131 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/08/2100899.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_2100899
loop_
_publ_author_name
'Makarova, I. P.'
_publ_section_title
;
 Thermal vibrations of atoms and phase transition in RbHSeO~4~ and
 NH~4~HSeO~4~ single crystals
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              11
_journal_page_last               18
_journal_paper_doi               10.1107/S010876819200613X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'H O4 Rb Se'
_chemical_formula_weight         229
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'B 1'
_space_group_name_H-M_alt        'B 1'
_cell_angle_alpha                90.64(3)
_cell_angle_beta                 90.04(3)
_cell_angle_gamma                102.75(3)
_cell_formula_units_Z            6
_cell_length_a                   19.852(8)
_cell_length_b                   4.6220(10)
_cell_length_c                   7.575(3)
_cell_volume                     677.9(4)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.1674
_exptl_crystal_F_000             624
_cod_data_source_file            sh0005.cif
_cod_data_source_block           sh0005c
_cod_depositor_comments
;
 Updating the space group information and adding coordinates of the
 'Rb(22_2)', 'Se(22_2)', 'O(11_2)', 'O(22_2)', 'O(33_2)', 'O(44_2)',
 'O(55_2)', 'O(66_2)' and 'H(22_2)' atoms after consulting the original
 publication. The added atoms are necessary to correctly describe the
 structure in the 'B 1' setting.

 Antanas Vaitkus,
 2018-07-20
;
_cod_original_formula_sum        'H1 O4 Rb1 Se1'
_cod_database_code               2100899
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z,
2 x+1/2,y,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Rb(1) .99980(10) .0027(5) .4881(3)
Rb(22) .83461(9) .4195(5) .0879(3)
Rb(22_2) .16535(9) .5788(5) .0852(3)
Se(1) .00129(7) .0101(3) .0000(2)
Se(22) .83259(7) .2995(3) .5776(2)
Se(22_2) .16745 .6983 .5768
O(11) .97030(10) .7163(5) .8603(3)
O(11_2) .00302(1) 0.2884(5) .8695(3)
O(22) .93590(10) .0499(7) .1160(3)
O(22_2) .0628(1) .9378(7) .1190(3)
O(33) .80550(10) .5281(5) .7113(4)
O(33_2) .1942(1) .4711(5) .7096(4)
O(44) .77000(10) .0946(7) .4690(4)
O(44_2) .2303(2) .9011(7) .4704(4)
O(55) .86800(10) .0797(5) .7146(4)
O(55_2) .1318(1) .9202(5) .7149(4)
O(66) .89600(10) .4621(7) .4560(4)
O(66_2) .1045(1) .5314(7) .4522(4)
H(1) .9964(2) .5482(9) .8718(6)
H(22) .8417(2) .8637(10) .7083(7)
H(22_2) .1577(2) .1364(10) .7083(7)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) H(1) O(1'') 173.4(4)
O(3') H(2) O(5) 175.2(5)
O(1) Se(1) O(1') 104.60(10)
O(1') Se(1) O(2') 105.3(2)
O(2) Se(1) O(2') 112.7(2)
O(1') Se(1) O(2) 109.40(10)
O(3) Se(2) O(4) 111.7(2)
O(3) Se(2) O(5) 104.2(2)
O(3) Se(2) O(6) 112.8(2)
O(4) Se(2) O(5) 108.9(2)
O(4) Se(2) O(6) 114.0(2)
O(5) Se(2) O(6) 104.5(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(11) H(1) 1.030(4)
O(55) H(22) 1.019(5)
Se(1) O(11) 1.715(2)
Se(1) O(22) 1.613(2)
Se(22) O(33) 1.631(3)
Se(22) O(44) 1.606(3)
Se(22) O(55) 1.715(3)
Se(22) O(66) 1.612(3)