data_[In96Te24As40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [17.4089]
_cell_length_b [17.4089]
_cell_length_c [17.4089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [In12Te3As5]
_chemical_formula_sum '[In96 Te24 As40]'
_cell_volume [5276.1438]
_cell_formula_units_Z [8]
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
[
  In  In0  96  0.0175  0.0631  0.6528  1
  Te  Te1  24  0.0000  0.2500  0.1250  1
  As  As2  24  0.0000  0.2500  0.3750  1
  As  As3  16  0.0000  0.0000  0.0000  1
]