data_[Ta6Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6449]
_cell_length_b [19.1424]
_cell_length_c [19.1424]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TaTe2]
_chemical_formula_sum '[Ta6 Te12]'
_cell_volume [1791.3508]
_cell_formula_units_Z [6]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Ta  Ta0  2  0.2405  0.9759  0.9149  1
  Ta  Ta1  2  0.2891  0.1082  0.0785  1
  Ta  Ta2  2  0.3087  0.9420  0.0361  1
  Te  Te3  2  0.0399  0.7575  0.8267  1
  Te  Te4  2  0.0897  0.1432  0.9554  1
  Te  Te5  2  0.1362  0.0649  0.1977  1
  Te  Te6  2  0.4286  0.8266  0.7794  1
  Te  Te7  2  0.4328  0.7734  0.9338  1
  Te  Te8  2  0.4476  0.0523  0.8339  1
]