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#$Date: 2017-09-02 00:37:14 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200085 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/28/2002805.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_2002805
loop_
_publ_author_name
'Beck, J.'
'Biedenkopf, P.'
'Müller-Buschbaum, K.'
_publ_section_title
;
 Synthese und Kristallstruktur von (TeCl₃)₂MoCl₆ und
 β-(TeCl₃)₂ReCl₆ / Synthesis and Crystal Structure of (TeCl₃)₂MoCl₆
 and β-(TeCl₃)₂ReCl₆
;
_journal_coden_ASTM              ZNBSEN
_journal_issue                   5
_journal_name_full
;
 Zeitschrift für Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first              727
_journal_page_last               732
_journal_paper_doi               10.1515/znb-1996-0518
_journal_volume                  51
_journal_year                    1996
_chemical_formula_structural     '(Te Cl3)2 (Mo Cl6)'
_chemical_formula_sum            'Cl12 Mo Te2'
_chemical_name_systematic
;
Bis(trichlorotellurium) hexachloromolybdate(IV) - β
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   11.1692(10)
_cell_length_b                   11.1692(10)
_cell_length_c                   35.39499(500)
_cell_volume                     3824.0
_refine_ls_R_factor_all          0.0581
_cod_original_sg_symbol_H-M      'R -3 H'
_cod_database_code               2002805
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
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
Mo1 Mo4+ 6 c -0.3333 0.3333 0.08049(3) 1. 0 d
Mo2 Mo4+ 3 b 0.3333 0.6667 0.1667 1. 0 d
Te1 Te4+ 18 f 0.02626(6) 0.69886(5) 0.08134(2) 1. 0 d
Cl1 Cl1- 18 f 0.2213(3) 0.7885(3) 0.04394(7) 1. 0 d
Cl2 Cl1- 18 f 0.1036(3) 0.8794(3) 0.12337(7) 1. 0 d
Cl3 Cl1- 18 f -0.0834(3) 0.7827(3) 0.04247(7) 1. 0 d
Cl4 Cl1- 18 f -0.2367(2) 0.5338(2) 0.12017(7) 1. 0 d
Cl5 Cl1- 18 f -0.1342(2) 0.4326(2) 0.04143(6) 1. 0 d
Cl6 Cl1- 18 f 0.1308(2) 0.5572(2) 0.12866(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.000
Te4+ 4.000
Cl1- -1.000
