data_[Ga4Sb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0548]
_cell_length_b [10.8744]
_cell_length_c [6.6917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GaSbSe3]
_chemical_formula_sum '[Ga4 Sb4 Se12]'
_cell_volume [586.1376]
_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
[
  Ga  Ga0  4  0.1730  0.7500  0.0350  1
  Sb  Sb1  4  0.0000  0.0000  0.5000  1
  Se  Se2  8  0.1751  0.5563  0.8671  1
  Se  Se3  4  0.0100  0.2500  0.6559  1
]