data_[In4Se6]
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 [Cmm2]
_cell_length_a [3.9981]
_cell_length_b [13.5837]
_cell_length_c [19.1102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [In2Se3]
_chemical_formula_sum '[In4 Se6]'
_cell_volume [1037.8680]
_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  0.0000  0.0000  0.5555  1
  In  In1  2  0.0000  0.5000  0.4214  1
  Se  Se2  4  0.0000  0.1341  0.4433  1
  Se  Se3  2  0.0000  0.5000  0.6365  1
]