data_[In4Sn4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3073]
_cell_length_b [4.3073]
_cell_length_c [17.6120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [InSnSe]
_chemical_formula_sum '[In4 Sn4 Se4]'
_cell_volume [326.7490]
_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  0.0000  0.0000  0.3306  1.0
  Sn  Sn1  2  0.0000  0.0000  0.0000  1.0
  Sn  Sn2  2  0.0000  0.0000  0.5000  1.0
  Se  Se3  4  0.0000  0.0000  0.1715  1.0
]