#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1005046.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_1005046
_chemical_name_systematic          'Tetratantalum silicon tetratelluride'
_chemical_formula_structural       'Ta4 Si Te4'
_chemical_formula_sum              'Si Ta4 Te4'
_publ_section_title
;
Synthesis and structure of Ta4 Si Te4, a new low-dimensional material
;
loop_
_publ_author_name
  'Badding, M E'
  'Disalvo, F J'
_journal_name_full                 'Inorganic Chemistry'
_journal_coden_ASTM                INOCAJ
_journal_volume                    29
_journal_year                      1990
_journal_page_first                3952
_journal_page_last                 3954
_cell_length_a                     10.536(3)
_cell_length_b                     18.27499(500)
_cell_length_c                     4.799(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       924.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b a m'
_symmetry_Int_Tables_number        55
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ta0    0.000
  Te0    0.000
  Si0    0.000
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
  Ta1   Ta0    4 h 0.0655(1) 0.1195(1) 0.5 1.  0 d
  Ta2   Ta0    4 h 0.2086(1) -0.0369(1) 0.5 1.  0 d
  Ta3   Ta0    4 g 0.1935(1) 0.0587(1) 0. 1.  0 d
  Ta4   Ta0    4 g -0.1012(1) 0.1108(1) 0. 1.  0 d
  Te1   Te0    4 g 0.3578(2) -0.0650(2) 0. 1.  0 d
  Te2   Te0    4 h -0.1725(3) 0.1906(2) 0.5 1.  0 d
  Te3   Te0    4 h 0.3345(2) 0.1004(2) 0.5 1.  0 d
  Te4   Te0    4 g 0.1105(2) 0.2064(2) 0. 1.  0 d
  Si1   Si0    4 e 0. 0. 0.2451(19) 1.  0 d
_refine_ls_R_factor_all            0.061
_cod_database_code 1005046