data_[La2Sc6Al8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [9.8987]
_cell_length_b [6.6405]
_cell_length_c [5.2100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [LaSc3Al4]
_chemical_formula_sum '[La2 Sc6 Al8]'
_cell_volume [342.4665]
_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
[
  La  La0  2  0.0000  0.5000  0.0000  1
  Sc  Sc1  2  0.0000  0.0000  0.0000  1
  Sc  Sc2  2  0.2500  0.0000  0.6308  1
  Sc  Sc3  2  0.2500  0.5000  0.5891  1
  Al  Al4  4  0.0000  0.2191  0.5000  1
  Al  Al5  4  0.2500  0.2202  0.1360  1
]