data_[La4Al1Si1I2]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.9110]
_cell_length_b [4.3867]
_cell_length_c [8.1783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6599]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [La4AlSiI2]
_chemical_formula_sum '[La4 Al1 Si1 I2]'
_cell_volume [270.4403]
_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  2  0.2282  0.5000  0.2056  1
  La  La1  2  0.2519  0.0000  0.7846  1
  Al  Al2  1  0.5000  0.5000  0.0000  1
  Si  Si3  1  0.0000  0.0000  0.0000  1
  I  I4  1  0.0000  0.5000  0.5000  1
  I  I5  1  0.5000  0.0000  0.5000  1
]