data_[La1Al1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.2495]
_cell_length_b [4.2022]
_cell_length_c [5.9378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5783]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LaAlSe2]
_chemical_formula_sum '[La1 Al1 Se2]'
_cell_volume [99.9020]
_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
[
  La  La0  1  0.6260  0.5000  0.2005  1.0
  Al  Al1  1  0.9728  0.0000  0.6225  1.0
  Se  Se2  1  0.0610  0.0000  0.0555  1.0
  Se  Se3  1  0.3403  0.5000  0.6216  1.0
]