data_[Ta4Ti2Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0895]
_cell_length_b [3.6988]
_cell_length_c [8.4479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta2TiTe6]
_chemical_formula_sum '[Ta4 Ti2 Te12]'
_cell_volume [520.5923]
_cell_formula_units_Z [2]
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  4  0.1713  0.0000  0.3433  1
  Ti  Ti1  2  0.0000  0.5000  0.0000  1
  Te  Te2  4  0.0022  0.0000  0.2457  1
  Te  Te3  4  0.1643  0.5000  0.5867  1
  Te  Te4  4  0.1652  0.5000  0.0871  1
]