data_[In8Se12]
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 [Pba2]
_cell_length_a [7.8223]
_cell_length_b [15.0444]
_cell_length_c [17.9812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [In2Se3]
_chemical_formula_sum '[In8 Se12]'
_cell_volume [2116.0518]
_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  0.1228  0.7585  0.4930  1
  In  In1  4  0.2110  0.4985  0.4404  1
  Se  Se2  4  0.0360  0.6166  0.5718  1
  Se  Se3  4  0.1337  0.1859  0.4145  1
  Se  Se4  4  0.2321  0.8903  0.5803  1
]