#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/74/2007469.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_2007469
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  895
_journal_page_last  897
_publ_section_title
;
A New One-Dimensional Compound: (TaTe~4~)~6~I~4~(TaI~6~)
;
loop_
_publ_author_name
  'Huang, Jin-Ling'
  'Huang, Da-Ping'
  'Liu, Shi-Xiong'
  'Huang, Chang-Cang'
  'Xu, Huai-Da'
_chemical_formula_moiety  '(Ta Te4 )6 I4 (Ta I6)'
_chemical_formula_sum  'I10 Ta7 Te24'
_chemical_formula_weight  5598.08
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
_cell_length_a  7.712(2)
_cell_length_b  26.454(8)
_cell_length_c  6.777(2)
_cell_angle_alpha  91.06(2)
_cell_angle_beta  102.02(2)
_cell_angle_gamma  94.69(2)
_cell_volume  1346.8(6)
_cell_formula_units_Z  1
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  6.90
_refine_ls_R_factor_obs  .0318
_refine_ls_wR_factor_obs  .0554
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Ta(1) .0 .0 .0
  Ta(2)  .56694(7)  .78515(2)  .39077(8)
  Ta(3)  .56294(7)  .78528(2)  -.10886(6)
  Ta(4)  .00266(6)  .49963(2)  .74959(7)
  I(1)  -.00240(10)
  .08577(3)  .23700(10)
  I(2)  .27990(10)
  .04268(4)  -.1537(2)
  I(3)  .23420(10)
  -.03693(4)  .3057(2)
  I(4)  .44130(10)
  .62246(3)  .10210(10)
  I(5)  .13200(10)
  .66423(3)  .53930(10)
  Te(1)  .78020(10)
  .72966(3)  .18570(10)
  Te(2)  .83160(10)
  .83452(3)  .20490(10)
  Te(3)  .30700(10)
  .73317(3)  .07800(10)
  Te(4)  .34610(10)
  .83986(3)  .09470(10)
  Te(5)  .56130(10)
  .87225(3)  .64660(10)
  Te(6)  .27310(10)
  .80083(3)  .57130(10)
  Te(7)  .85560(10)
  .76847(3)  .71150(10)
  Te(8)  .55790(10)
  .69860(3)  .63320(10)
  Te(9)  -.29090(10)
  .51596(3)  .92930(10)
  Te(10)  .00280(10)
  .58684(3) 1.00550(10)
  Te(11)  .26020(10)
  .55149(3)  .56300(10)
  Te(12)  .21840(10)
  .44484(3)  .54430(10)
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
  Ta(1) I(3) . . 2.7040(10)
  yes
  Ta(1) I(2) . 2 2.7570(10)
  yes
  Ta(1) I(1) . . 2.7590(10)
  yes
  Ta(2) Te(6) . . 2.8450(10)
  yes
  Ta(2) Te(8) . . 2.8470(10)
  yes
  Ta(2) Te(2) . . 2.8550(10)
  yes
  Ta(3) Te(4) . . 2.8400(10)
  yes
  Ta(3) Te(1) . . 2.8420(10)
  yes
  Ta(2) Ta(3) . 1_556 3.3970(10)
  yes
  I(1) Te(5) . 2_666 3.415(2) yes
  I(2) Te(2) . 2_665 3.433(2) yes
  Ta(3) Te(8) . 1_554 2.8500(10)
  yes
  Ta(4) Te(9) . 2_567 2.8310(10)
  yes
  Ta(4) Te(1) . 2_566 2.8430(10)
  yes
  Ta(4) Te(10) . 2_567 2.8530(10)
  yes
  Ta(4) Te(10) . . 2.8600(10)
  yes
  I(5) Te(11) . . 3.215(2) yes
  Te(9) Te(10) . . 2.7740(10)
  yes
  Te(11) Te(12) . . 2.811(2) yes
  I(5) Te(8) . . 3.262(2) yes
  Te(6) Te(7) . 1_455 3.5860(10)
  yes
  Te(9) Te(9) . 2_667 3.593(2) yes
  Ta(1) I(3) . 2 2.7040(10)
  no
  Ta(1) I(2) . . 2.7570(10)
  no
  Ta(1) I(1) . 2 2.7590(10)
  no
  Ta(2) Te(7) . . 2.8380(10)
  no
  Ta(2) Te(1) . . 2.8400(10)
  no
  Ta(2) Te(3) . . 2.8410(10)
  no
  Ta(2) Te(4) . . 2.8480(10)
  no
  Ta(2) Te(5) . . 2.8660(10)
  no
  Ta(3) Te(6) . 1_554 2.8340(10)
  no
  Ta(3) Te(3) . . 2.8390(10)
  no
  I(4) Te(10) . 1_554 3.359(2) no
  Ta(3) Te(2) . . 2.8510(10)
  no
  Ta(3) Te(5) . 1_554 2.8600(10)
  no
  Ta(4) Te(9) . . 2.8430(10)
  no
  Ta(4) Te(12) . . 2.8440(10)
  no
  Ta(4) Te(11) . . 2.8450(10)
  no
  Ta(4) Te(12) . 2_566 2.8520(10)
  no
  I(4) Te(3) . . 3.181(2) no
  Te(1) Te(2) . . 2.7670(10)
  no
  Te(3) Te(4) . . 2.8120(10)
  no
  Te(5) Te(6) . . 2.7520(10)
  no
  Te(7) Te(8) . . 2.7800(10)
  no
_cod_database_code 2007469