data_[Sr4Th2I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Th  1.3000  1.8000  1.0800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5250]
_cell_length_b [10.7061]
_cell_length_c [7.5831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr2ThI8]
_chemical_formula_sum '[Sr4 Th2 I16]'
_cell_volume [1041.7490]
_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
[
  Sr  Sr0  4  0.1657  0.5000  0.4481  1
  Th  Th1  2  0.0000  0.0000  0.0000  1
  I  I2  8  0.1484  0.1975  0.2487  1
  I  I3  4  0.0761  0.5000  0.7920  1
  I  I4  4  0.1333  0.0000  0.7467  1
]