data_[La4Al3Si1]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.2111]
_cell_length_b [4.5840]
_cell_length_c [11.7475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [La4Al3Si]
_chemical_formula_sum '[La4 Al3 Si1]'
_cell_volume [226.7733]
_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  0.0000  0.0000  0.8593  1
  La  La1  1  0.0000  0.5000  0.3563  1
  La  La2  1  0.5000  0.0000  0.1391  1
  La  La3  1  0.5000  0.5000  0.6491  1
  Al  Al4  1  0.0000  0.0000  0.5694  1
  Al  Al5  1  0.0000  0.5000  0.0607  1
  Al  Al6  1  0.5000  0.0000  0.4343  1
  Si  Si7  1  0.5000  0.5000  0.9318  1
]