#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/08/2100898.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_2100898
loop_
_publ_author_name
'Makarova, I. P.'
_publ_section_title
;
 Thermal vibrations of atoms and phase transition in RbHSeO₄ and
 NH₄HSeO₄ 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
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                89.35(3)
_cell_angle_beta                 110.84(3)
_cell_angle_gamma                102.13(3)
_cell_formula_units_Z            3
_cell_length_a                   10.622(4)
_cell_length_b                   4.6220(10)
_cell_length_c                   7.575(3)
_cell_volume                     339.0(2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.1674
_exptl_crystal_F_000             312
_cod_data_source_file            sh0005.cif
_cod_data_source_block           sh0005b
_cod_original_formula_sum        'H1 O4 Rb1 Se1'
_cod_database_code               2100898
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(2) .16535(9) .5788(5) .0852(3)
Se(1) .00129(7) .0101(3) .0000(2)
Se(2) .16745 .6983 .5768
O(1) .03020(10) .2884(5) .8695(3)
O(2) .06280(10) .9378(7) .1190(3)
O(3) .19420(10) .4711(5) .7096(4)
O(4) .2303(2) .9011(7) .4704(4)
O(5) .13180(10) .9202(5) .7149(4)
O(6) .10450(10) .5314(7) .4522(4)
H(1) .9964(2) .5482(9) .8718(6)
H(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) 175.9(5)
O(1) Se(1) O(1') 104.60(10)
O(1) Se(1) O(2) 110.9(2)
O(2) Se(1) O(2') 112.7(2)
O(1) Se(1) O(2') 113.40(10)
O(3) Se(2) O(4) 111.8(2)
O(3) Se(2) O(5) 104.1(2)
O(3) Se(2) O(6) 112.4(2)
O(4) Se(2) O(5) 109.1(2)
O(4) Se(2) O(6) 113.8(2)
O(5) Se(2) O(6) 104.9(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) H(1) 1.030(4)
O(5) H(2) 1.018(5)
Se(1) O(1) 1.632(3)
Se(1) O(2) 1.611(2)
Se(2) O(3) 1.633(3)
Se(2) O(4) 1.608(3)
Se(2) O(5) 1.716(3)
Se(2) O(6) 1.614(3)
