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 [Cc]
_cell_length_a [12.1354]
_cell_length_b [11.0240]
_cell_length_c [12.0934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LaMgI5]
_chemical_formula_sum '[La4 Mg4 I20]'
_cell_volume [1406.8480]
_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  0.2547  0.2494  0.4936  1.0
  Mg  Mg1  4  0.0006  0.3514  0.7435  1.0
  I  I2  4  0.0067  0.8281  0.7412  1.0
  I  I3  4  0.1180  0.1959  0.6547  1.0
  I  I4  4  0.1762  0.4718  0.9569  1.0
  I  I5  4  0.3169  0.0334  0.0310  1.0
  I  I6  4  0.3909  0.3121  0.3338  1.0
]