data_[Al4Si4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.5567]
_cell_length_b [3.4573]
_cell_length_c [4.8074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlSiSe]
_chemical_formula_sum '[Al4 Si4 Se4]'
_cell_volume [299.8091]
_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  0.1704  0.5000  0.6991  1
  Si  Si1  4  0.1932  0.0000  0.1280  1
  Se  Se2  4  0.0973  0.0000  0.3734  1
]