data_[In4Se4]
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 [Pmmm]
_cell_length_a [3.9223]
_cell_length_b [10.5579]
_cell_length_c [18.6382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [InSe]
_chemical_formula_sum '[In4 Se4]'
_cell_volume [771.8290]
_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  2  0.5000  0.2662  0.0000  1
  In  In1  1  0.0000  0.0000  0.0000  1
  In  In2  1  0.0000  0.5000  0.0000  1
  Se  Se3  4  0.0000  0.1901  0.0976  1
]