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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/57/1525702.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_1525702
loop_
_publ_author_name
'Bouattour, S.'
'Kolsi, A.W.'
'Mhiri, T.'
'Jaud, J.'
'Romain, F.'
_publ_section_title
;
 Crystal structure and vibrational study of phase transition in the new
 material Cs0.86 (N H4)0.14 (H S O4)0.66 (H Se O4)0.34
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              1985
_journal_page_last               1990
_journal_volume                  62
_journal_year                    2001
_chemical_formula_sum            'Cs0.86 H1.56 N0.14 O4 S0.66 Se0.34'
_chemical_name_systematic
'Cs0.86 (N H4)0.14 (H S O4)0.66 (H Se O4)0.34'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.93
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.699
_cell_length_b                   8.183
_cell_length_c                   7.799
_cell_volume                     458.924
_citation_journal_id_ASTM        JPCSAW
_cod_data_source_file            Bouattour_JPCSAW_2001_1437.cif
_cod_data_source_block           H1.56Cs0.86N0.14O4S0.66Se0.34
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_original_formula_sum        'H1.56 Cs0.86 N0.14 O4 S0.66 Se0.34'
_cod_database_code               1525702
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
-x,-y,-z
x-1/2,-y-1/2,z
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 0.0868 -0.0669 0.8396 1 0.0
S1 S+6 0.2199 0.8762 0.7505 0.66 0.0
H1 H+1 0.4465 0.7665 0.8534 1 0.0
Cs1 Cs+1 0.2973 0.8717 0.2849 0.86 0.0
O2 O-2 0.1378 0.7515 0.6057 1 0.0
N1 N-3 0.2973 0.8717 0.2849 0.14 0.0
O1 O-2 0.3075 0.0091 0.6869 1 0.0
Se1 Se+6 0.2199 0.8762 0.7505 0.34 0.0
O4 O-2 0.3777 0.7864 0.9172 1 0.0
