data_[In12Ga4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.8204]
_cell_length_b [14.8072]
_cell_length_c [6.7494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [In3GaSe6]
_chemical_formula_sum '[In12 Ga4 Se24]'
_cell_volume [1081.3935]
_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  8  0.1952  0.1014  0.4864  1
  In  In1  4  0.0000  0.4171  0.3322  1
  Ga  Ga2  4  0.0000  0.2010  0.0424  1
  Se  Se3  8  0.1664  0.2842  0.2045  1
  Se  Se4  8  0.1692  0.4600  0.6486  1
  Se  Se5  4  0.0000  0.0603  0.2431  1
  Se  Se6  4  0.0000  0.1885  0.6887  1
]