data_[La4Mg4I20]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3614]
_cell_length_b [15.1394]
_cell_length_c [17.4763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LaMgI5]
_chemical_formula_sum '[La4 Mg4 I20]'
_cell_volume [1153.9506]
_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  0.4846  0.7500  1.0
  Mg  Mg1  4  0.0000  0.0000  0.0000  1.0
  I  I2  8  0.0000  0.0999  0.6441  1.0
  I  I3  8  0.0000  0.3915  0.5657  1.0
  I  I4  4  0.0000  0.1671  0.2500  1.0
]