data_[In8Se4]
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 [C2/m]
_cell_length_a [12.4569]
_cell_length_b [4.3758]
_cell_length_c [8.2897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.4217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [In2Se]
_chemical_formula_sum '[In8 Se4]'
_cell_volume [349.0641]
_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  0.0982  0.5000  0.4353  1.0
  In  In1  4  0.2007  0.5000  0.1631  1.0
  Se  Se2  4  0.0752  0.0000  0.8475  1.0
]