data_[In6Se8]
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 [Pc]
_cell_length_a [19.6548]
_cell_length_b [4.9966]
_cell_length_c [13.7455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [In3Se4]
_chemical_formula_sum '[In6 Se8]'
_cell_volume [1349.9086]
_cell_formula_units_Z [2]
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  2  0.3697  0.4918  0.9183  1
  In  In1  2  0.5106  0.2691  0.1317  1
  In  In2  2  0.5649  0.0864  0.4394  1
  Se  Se3  2  0.4321  0.0149  0.0024  1
  Se  Se4  2  0.4553  0.3782  0.7487  1
  Se  Se5  2  0.5607  0.1067  0.7506  1
  Se  Se6  2  0.6065  0.4114  0.0089  1
]