data_[Ti4Te20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9579]
_cell_length_b [15.4376]
_cell_length_c [13.5592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TiTe5]
_chemical_formula_sum '[Ti4 Te20]'
_cell_volume [828.4721]
_cell_formula_units_Z [4]
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
[
  Ti  Ti0  4  0.0000  0.3085  0.7500  1.0
  Te  Te1  8  0.0000  0.0865  0.1497  1.0
  Te  Te2  8  0.0000  0.2129  0.5694  1.0
  Te  Te3  4  0.0000  0.3312  0.2500  1.0
]