data_[In12Si4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6175]
_cell_length_b [9.0236]
_cell_length_c [6.6437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [In3Si]
_chemical_formula_sum '[In12 Si4]'
_cell_volume [396.7207]
_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
[
  In  In0  8  0.1904  0.0554  0.6620  1
  In  In1  4  0.0301  0.7500  0.8856  1
  Si  Si2  4  0.1321  0.7500  0.4744  1
]