data_[Tm1Th3Sn12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Th  1.3000  1.8000  1.0800
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7864]
_cell_length_b [4.7864]
_cell_length_c [18.5689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tm(ThSn4)3]
_chemical_formula_sum '[Tm1 Th3 Sn12]'
_cell_volume [425.3981]
_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
[
  Tm  Tm0  1  0.0000  0.0000  0.0000  1
  Th  Th1  2  0.0000  0.0000  0.2487  1
  Th  Th2  1  0.0000  0.0000  0.5000  1
  Sn  Sn3  4  0.0000  0.5000  0.1206  1
  Sn  Sn4  4  0.0000  0.5000  0.3737  1
  Sn  Sn5  2  0.5000  0.5000  0.2467  1
  Sn  Sn6  1  0.5000  0.5000  0.0000  1
  Sn  Sn7  1  0.5000  0.5000  0.5000  1
]