data_[La8Mg4Al4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0276]
_cell_length_b [17.8657]
_cell_length_c [12.4742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La2MgAlSe5]
_chemical_formula_sum '[La8 Mg4 Al4 Se20]'
_cell_volume [897.5983]
_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
[
  La  La0  4  0.0000  0.1199  0.6792  1.0
  La  La1  4  0.0000  0.1327  0.3228  1.0
  Mg  Mg2  4  0.0000  0.2041  0.0262  1.0
  Al  Al3  4  0.0000  0.4410  0.4380  1.0
  Se  Se4  4  0.0000  0.0420  0.0444  1.0
  Se  Se5  4  0.0000  0.2914  0.6712  1.0
  Se  Se6  4  0.0000  0.3154  0.3682  1.0
  Se  Se7  4  0.0000  0.3528  0.0028  1.0
  Se  Se8  4  0.0000  0.4956  0.7711  1.0
]