data_[Al2Sb2Se2]
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 [P-1]
_cell_length_a [3.5381]
_cell_length_b [6.1808]
_cell_length_c [8.6305]
_cell_angle_alpha [82.3887]
_cell_angle_beta [78.2107]
_cell_angle_gamma [89.4250]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlSbSe]
_chemical_formula_sum '[Al2 Sb2 Se2]'
_cell_volume [183.0959]
_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
[
  Al  Al0  2  0.3266  0.9870  0.3467  1
  Sb  Sb1  2  0.4629  0.7843  0.0872  1
  Se  Se2  2  0.1981  0.7548  0.6124  1
]