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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/1/53/65/1536589.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_1536589
loop_
_publ_author_name
'Pietikainen, J.'
'Maaninen, A.'
'Valkonen, J.'
'Laitinen, R.S.'
'Oilunkaniemi, R.'
_publ_section_title
;
 Halogenation of tellurium by S O2 Cl2. Formation and crystal structures
 of (H3 O) (Te3 Cl13) * 0.5(S O2), ((C4 H8 O)2 H) (Te Cl5) * (C4 H8 O),
 ((Me2 S O)2 H)2 (Te Cl6) and (Ni (N C C H3)6) (Te2 Cl10)
;
_journal_name_full               Polyhedron
_journal_page_first              1089
_journal_page_last               1095
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'Cl13 H3 O2 S0.5 Te3'
_chemical_name_systematic        '((H3 O) (Te3 Cl13)) (S O2)0.5'
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   11.1455
_cell_length_b                   11.1455
_cell_length_c                   17.552
_cell_volume                     1888.236
_citation_journal_id_ASTM        PLYHDE
_cod_data_source_file            Pietikainen_PLYHDE_2002_417.cif
_cod_data_source_block           H3Cl13O2S0.5Te3
_cod_original_formula_sum        'H3 Cl13 O2 S0.5 Te3'
_cod_database_code               1536589
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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
O2 O-2 0.436 0.718 0.033 0.333 0.0
Cl4 Cl-1 0.6667 0.3333 0.2298 1 0.0
O1 O-2 0.6667 0.3333 -0.099 1 0.0
Cl1 Cl-1 0.3219 0.3121 0.21219 1 0.0
Cl3 Cl-1 0.54905 0.0981 0.0461 1 0.0
S1 S+4 0.3823 0.7646 0.1096 0.167 0.0
Te1 Te+4 0.41512 0.20756 0.135182 1 0.0
H1 H+1 0.623 0.246 -0.08 1 0.0
Cl2 Cl-1 0.228 0.114 0.0514 1 0.0
