#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/26/2012689.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_2012689
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i63
_journal_page_last  i65
_publ_section_title
;
Tl~2~Te and its relationship with Tl~5~Te~3~
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_[local]_cod_cif_authors_sg_Hall '-c 2yc'
loop_
_publ_author_name
  'Radovan \<Cern\'y'
  'Jean-Marc Joubert'
  'Yaroslav Filinchuk'
  'Yves Feutelais'
_chemical_formula_moiety  'Tl2 Te '
_chemical_formula_sum  'Te Tl2'
_chemical_formula_structural  'Tl2 Te'
_chemical_formula_weight  536.37
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -x,+y,1/2-z
  -x,-y,-z
  +x,-y,1/2+z
  1/2+x,1/2+y,+z
  1/2-x,1/2+y,1/2-z
  1/2-x,1/2-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  15.6621(9)
_cell_length_b  8.9873(4)
_cell_length_c  31.196(2)
_cell_angle_alpha  90
_cell_angle_beta  100.761(7)
_cell_angle_gamma  90
_cell_volume  4313.9(4)
_cell_formula_units_Z  44
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  9.084
_diffrn_ambient_temperature  293
_refine_ls_wR_factor_obs  0.180
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
  Tl1 0.46047(12) 0.7406(3) 0.69222(5) 0.038(3) Uani ? ? 1.00000 ? ?
  Tl2 0.22052(12) 0.7372(2) 0.62040(5) 0.036(3) Uani ? ? 1.00000 ? ?
  Tl3 0.30498(12) 0.0964(2) 0.68758(5) 0.031(2) Uani ? ? 1.00000 ? ?
  Tl4 0.41703(12) 0.4103(3) 0.07023(5) 0.035(3) Uani ? ? 1.00000 ? ?
  Tl5 0.00857(12) 0.7388(2) 0.64247(6) 0.040(3) Uani ? ? 1.00000 ? ?
  Tl6 0.10549(13) 0.9425(2) 0.73832(6) 0.035(3) Uani ? ? 1.00000 ? ?
  Tl7 0.14865(12) 0.4548(2) 0.69500(5) 0.050(3) Uani ? ? 1.00000 ? ?
  Tl8 0.28563(13) 0.2439(2) 0.56210(6) 0.039(3) Uani ? ? 1.00000 ? ?
  Tl9 0.36524(13) 0.5251(2) 0.46395(6) 0.045(3) Uani ? ? 1.00000 ? ?
  Tl10 0.35436(14) 0.9243(3) 0.49974(6) 0.060(4) Uani ? ? 1.00000 ? ?
  Tl11 0.41698(14) 0.0902(3) 0.41512(6) 0.040(3) Uani ? ? 1.00000 ? ?
  Te1 0.3416(2) 0.4340(4) 0.64888(8) 0.055(4) Uani ? ? 1.00000 ? ?
  Te2 0.6048(2) 0.5900(3) 0.62835(8) 0.053(3) Uani ? ? 1.00000 ? ?
  Te3 0.3869(2) 0.9366(3) 0.60499(8) 0.049(3) Uani ? ? 1.00000 ? ?
  Te4 0.26927(19) 0.7502(4) 0.72596(7) 0.055(4) Uani ? ? 1.00000 ? ?
  Te5 0.53175(19) 0.7563(4) 0.48253(8) 0.055(4) Uani ? ? 1.00000 ? ?
  Te6 0.50000 0.0988(5) 0.75000 0.030(6) Uani ? ? 1.00000 ? ?
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Tl1 0.0342(9) 0.0417(13) 0.0415(8) 0.0014(9) 0.0003(7) 0.0114(9)
  Tl2 0.0393(10) 0.0372(12) 0.0457(8) -0.0031(9) -0.0001(7) 0.0004(10)
  Tl3 0.0384(9) 0.0349(10) 0.0284(7) -0.0005(9) 0.0005(7) 0.0042(7)
  Tl4 0.0468(12) 0.0424(13) 0.0310(8) -0.0025(10) -0.0041(8) 0.0044(8)
  Tl5 0.0298(9) 0.0339(12) 0.0795(12) 0.0037(9) -0.0011(9) -0.0076(12)
  Tl6 0.0376(10) 0.0438(14) 0.0434(9) 0.0064(9) 0.0026(8) -0.0053(9)
  Tl7 0.0474(12) 0.0440(14) 0.0325(8) -0.0085(9) -0.0078(8) 0.0063(8)
  Tl8 0.0424(10) 0.0346(13) 0.0574(9) -0.0002(9) -0.0085(8) -0.0113(10)
  Tl9 0.0433(11) 0.0452(13) 0.0379(8) -0.0013(10) 0.0014(8) -0.0008(9)
  Tl10 0.0481(12) 0.0658(16) 0.0340(8) 0.0046(11) 0.0044(8) -0.0045(9)
  Tl11 0.0574(13) 0.0593(16) 0.0411(9) -0.0082(12) 0.0139(9) -0.0088(10)
  Te1 0.0420(18) 0.0305(18) 0.0290(13) 0.0035(15) 0.0052(12) -0.0010(12)
  Te2 0.0343(15) 0.0251(17) 0.0333(13) 0.0063(14) -0.0010(11) -0.0040(12)
  Te3 0.0474(18) 0.0237(17) 0.0252(12) 0.0056(14) 0.0089(12) 0.0059(12)
  Te4 0.0325(14) 0.0247(18) 0.0328(12) 0.0006(14) 0.0077(10) -0.0029(15)
  Te5 0.0334(14) 0.0233(18) 0.0405(13) -0.0034(13) 0.0046(11) 0.0030(14)
  Te6 0.0162(18) 0.034(3) 0.0320(17) 0.00000 -0.0008(15) 0.00000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Tl1 Te3 . . 3.266(3) yes
  Tl1 Te4 . . 3.356(4) yes
  Tl1 Te1 . . 3.457(4) yes
  Tl1 Tl7 . 5 3.508(3) yes
  Tl1 Te2 . . 3.550(4) no
  Tl1 Tl1 . '2 656' 3.586(2) yes
  Tl1 Tl6 . '5 545' 3.631(3) yes
  Tl1 Te6 . '1 565' 3.685(4) no
  Tl1 Tl6 . '6 546' 3.712(3) no
  Tl1 Tl4 . '4 565' 3.977(2) no
  Tl1 Tl2 . . 4.000(2) no
  Tl1 Tl3 . '1 565' 4.005(3) no
  Tl2 Te4 . . 3.241(3) yes
  Tl2 Te3 . . 3.272(4) yes
  Tl2 Te1 . . 3.344(4) yes
  Tl2 Tl9 . '7 566' 3.460(3) yes
  Tl2 Tl5 . . 3.514(3) yes
  Tl2 Te2 . '5 455' 3.683(4) no
  Tl2 Tl11 . '7 556' 3.692(3) yes
  Tl2 Tl7 . . 3.756(3) no
  Tl2 Tl4 . '4 565' 3.934(3) no
  Tl2 Tl3 . '1 565' 3.940(3) no
  Tl2 Tl10 . '7 566' 3.986(2) no
  Tl3 Te6 . . 3.3016(17) yes
  Tl3 Te2 . '5 445' 3.329(3) yes
  Tl3 Te1 . . 3.354(4) yes
  Tl3 Te3 . '1 545' 3.403(3) yes
  Tl3 Te4 . '1 545' 3.417(4) yes
  Tl3 Te4 . '6 546' 3.422(3) yes
  Tl3 Tl7 . '6 546' 3.817(2) no
  Tl3 Tl5 . '5 545' 3.932(3) no
  Tl3 Tl6 . '6 546' 3.972(3) no
  Tl3 Tl6 . '1 545' 4.003(3) no
  Tl3 Tl7 . . 4.079(3) no
  Tl3 Tl8 . . 4.090(2) no
  Tl4 Te2 . '4 564' 3.154(3) yes
  Tl4 Te1 . '4 564' 3.234(4) yes
  Tl4 Tl9 . '4 564' 3.314(2) yes
  Tl4 Te3 . '4 564' 3.363(4) yes
  Tl4 Te5 . '2 655' 3.676(4) yes
  Tl4 Tl8 . '4 564' 3.710(3) no
  Tl4 Tl10 . '4 564' 3.746(3) no
  Tl4 Te5 . '4 564' 3.846(4) yes
  Tl4 Tl11 . '2 655' 3.847(3) no
  Tl4 Tl9 . '2 655' 3.897(3) no
  Tl4 Tl5 . '8 564' 3.984(3) no
  Tl5 Te1 . '5 455' 3.186(4) yes
  Tl5 Te3 . '5 445' 3.397(4) yes
  Tl5 Tl7 . . 3.560(3) yes
  Tl5 Te2 . '5 455' 3.560(4) yes
  Tl5 Tl6 . . 3.592(3) yes
  Tl5 Te6 . '5 455' 3.609(3) no
  Tl5 Tl11 . '7 556' 3.757(3) no
  Tl5 Tl8 . '5 455' 3.900(3) no
  Tl6 Te4 . . 3.175(4) yes
  Tl6 Te4 . '6 556' 3.453(4) yes
  Tl6 Te1 . '6 556' 3.462(3) yes
  Tl6 Tl6 . '2 556' 3.514(3) yes
  Tl6 Te6 . '5 455' 3.554(4) no
  Tl6 Te2 . '5 455' 3.676(3) no
  Tl6 Tl7 . '6 556' 4.022(3) no
  Tl7 Te4 . '6 546' 3.151(3) yes
  Tl7 Te4 . . 3.297(4) yes
  Tl7 Te6 . '5 455' 3.396(3) yes
  Tl7 Tl11 . '7 556' 3.421(2) yes
  Tl7 Te1 . . 3.586(4) no
  Tl8 Te1 . . 3.182(3) yes
  Tl8 Te3 . '1 545' 3.338(4) yes
  Tl8 Tl9 . '7 556' 3.372(3) yes
  Tl8 Te5 . '3 666' 3.407(4) yes
  Tl8 Tl11 . '7 556' 3.693(3) yes
  Tl8 Tl10 . '1 545' 3.739(3) yes
  Tl8 Tl8 . '7 556' 3.828(2) no
  Tl8 Tl10 . '7 566' 3.980(3) no
  Tl9 Te2 . '3 666' 3.175(3) yes
  Tl9 Te5 . '3 666' 3.283(4) yes
  Tl9 Te5 . . 3.300(4) yes
  Tl9 Tl10 . . 3.770(3) no
  Tl9 Tl10 . '7 566' 3.844(3) no
  Tl10 Te3 . . 3.229(3) yes
  Tl10 Te5 . . 3.293(4) yes
  Tl10 Tl11 . '1 565' 3.335(3) yes
  Tl10 Te5 . '3 676' 3.371(4) yes
  Tl10 Tl11 . '3 666' 4.043(3) no
  Tl11 Te2 . '3 666' 3.170(4) yes
  Tl11 Te3 . '3 666' 3.256(4) yes
  Tl11 Te5 . '3 666' 3.433(3) yes
_cod_database_code 2012689