data_[In8Sn8Se8]
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 [Fmm2]
_cell_length_a [6.0167]
_cell_length_b [18.4177]
_cell_length_c [6.1462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [InSnSe]
_chemical_formula_sum '[In8 Sn8 Se8]'
_cell_volume [681.0792]
_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  8  0.0000  0.0822  0.5213  1
  Sn  Sn1  8  0.0000  0.2456  0.1503  1
  Se  Se2  8  0.0000  0.1034  0.0444  1
]