data_[In8Se10]
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 [P2_1/m]
_cell_length_a [8.1651]
_cell_length_b [10.4978]
_cell_length_c [20.8596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [In4Se5]
_chemical_formula_sum '[In8 Se10]'
_cell_volume [1787.9897]
_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  4  0.1221  0.1122  0.5461  1
  In  In1  4  0.3753  0.5677  0.4377  1
  Se  Se2  4  0.1041  0.0599  0.4162  1
  Se  Se3  4  0.3514  0.5721  0.5668  1
  Se  Se4  2  0.4206  0.7500  0.3595  1
]