data_[La2Th2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Th  1.3000  1.8000  1.0800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [14.4897]
_cell_length_b [4.0720]
_cell_length_c [19.7233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaThI4]
_chemical_formula_sum '[La2 Th2 I8]'
_cell_volume [1163.7142]
_cell_formula_units_Z [2]
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  0.3440  0.2500  0.5042  1
  Th  Th1  2  0.1108  0.7500  0.5015  1
  I  I2  2  0.0395  0.2500  0.6178  1
  I  I3  2  0.1948  0.2500  0.3864  1
  I  I4  2  0.2758  0.7500  0.6197  1
  I  I5  2  0.4600  0.7500  0.4062  1
]