data_[In16Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [12.4363]
_cell_length_b [15.4045]
_cell_length_c [4.1404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [In4Se3]
_chemical_formula_sum '[In16 Se12]'
_cell_volume [793.2006]
_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  4  0.0234  0.8153  0.0000  1
  In  In1  4  0.1036  0.5759  0.0000  1
  In  In2  4  0.1450  0.9687  0.0000  1
  In  In3  4  0.1625  0.2904  0.0000  1
  Se  Se4  4  0.1362  0.7295  0.5000  1
  Se  Se5  4  0.1487  0.4056  0.5000  1
  Se  Se6  4  0.1556  0.0780  0.5000  1
]