data_[Al1Si1Se2]
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 [Pm]
_cell_length_a [4.5435]
_cell_length_b [3.4847]
_cell_length_c [6.9211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [AlSiSe2]
_chemical_formula_sum '[Al1 Si1 Se2]'
_cell_volume [103.9013]
_cell_formula_units_Z [1]
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  1  0.8051  0.5000  0.3235  1
  Si  Si1  1  0.4301  0.0000  0.4211  1
  Se  Se2  1  0.2783  0.5000  0.6299  1
  Se  Se3  1  0.9865  0.0000  0.1255  1
]