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#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008204.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_1008204
loop_
_publ_author_name
'Ibanez, A'
'Jumas, J C'
'Olivier-Fourcade, J'
'Philippot, E'
'Maurin, M'
_publ_section_title
;
Sur les Chalcogeno-iodures d'antimoine SbXI (X=S,Se,Te):Structures et
spectroscopie Moessbauer de ^121^Sb
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              272
_journal_page_last               283
_journal_paper_doi               10.1016/0022-4596(83)90082-8
_journal_volume                  48
_journal_year                    1983
_chemical_formula_structural     'Sb Se I'
_chemical_formula_sum            'I Sb Se'
_chemical_name_systematic        'Antimony selenide iodide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.698(2)
_cell_length_b                   4.127(1)
_cell_length_c                   10.412(2)
_cell_volume                     373.8
_refine_ls_R_factor_all          0.021
_cod_database_code               1008204
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sb1 0.0221(5) 0. -0.0015(4) 0.0256(5) 0. 0.0263(5)
Se1 0.0147(6) 0. 0.0008(4) 0.0166(6) 0. 0.0162(7)
I1 0.0264(4) 0. -0.0010(4) 0.0184(4) 0. 0.0193(5)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sb1 Sb3+ 4 c 0.1183(1) 0.25 0.1285(1) 1. 0 d
Se1 Se2- 4 c 0.8346(1) 0.25 0.0482(1) 1. 0 d
I1 I1- 4 c 0.5156(1) 0.25 0.8265(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb3+ 3.000
Se2- -2.000
I1- -1.000
