data_[Al4Sb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0075]
_cell_length_b [23.3440]
_cell_length_c [6.4552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [AlSbSe3]
_chemical_formula_sum '[Al4 Sb4 Se12]'
_cell_volume [603.8927]
_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
[
  Al  Al0  4  0.0000  0.1200  0.4392  1.0
  Sb  Sb1  4  0.0000  0.3370  0.5029  1.0
  Se  Se2  4  0.0000  0.0959  0.7963  1.0
  Se  Se3  4  0.0000  0.2123  0.2780  1.0
  Se  Se4  4  0.0000  0.4260  0.7776  1.0
]