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 [Cm]
_cell_length_a [25.5996]
_cell_length_b [4.0473]
_cell_length_c [19.6751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [In2Se3]
_chemical_formula_sum '[In8 Se12]'
_cell_volume [2038.5140]
_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  0.1286  0.5000  0.5054  1
  In  In1  2  0.2350  0.5000  0.4683  1
  In  In2  2  0.3494  0.0000  0.4820  1
  In  In3  2  0.4931  0.5000  0.5012  1
  Se  Se4  2  0.0031  0.5000  0.5979  1
  Se  Se5  2  0.0837  0.0000  0.4364  1
  Se  Se6  2  0.0922  0.5000  0.6289  1
  Se  Se7  2  0.2719  0.0000  0.3913  1
  Se  Se8  2  0.3186  0.5000  0.5592  1
  Se  Se9  2  0.4414  0.0000  0.4293  1
]