data_[Ti20B8Te4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  B  2.0400  0.8500  0.4100
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.2109]
_cell_length_b [6.2109]
_cell_length_c [12.0499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ti5B2Te]
_chemical_formula_sum '[Ti20 B8 Te4]'
_cell_volume [464.8338]
_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  16  0.1715  0.3285  0.6243  1
  Ti  Ti1  4  0.0000  0.0000  0.0000  1
  B  B2  8  0.1111  0.3889  0.0000  1
  Te  Te3  4  0.0000  0.0000  0.2500  1
]