data_[In10Se12]
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 [7.0611]
_cell_length_b [12.1677]
_cell_length_c [7.2298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9572]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [In5Se6]
_chemical_formula_sum '[In10 Se12]'
_cell_volume [583.8648]
_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  0.0000  0.1724  0.5000  1.0
  In  In1  4  0.0000  0.3348  0.0000  1.0
  In  In2  2  0.0000  0.5000  0.5000  1.0
  Se  Se3  8  0.2463  0.3332  0.7368  1.0
  Se  Se4  4  0.2457  0.0000  0.7294  1.0
]