data_[Y12Tm4Th20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Tm  1.2500  1.7500  1.0950
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.2559]
_cell_length_b [9.2559]
_cell_length_c [14.1163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Y3TmTh5]
_chemical_formula_sum '[Y12 Tm4 Th20]'
_cell_volume [1209.3832]
_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
[
  Y  Y0  8  0.1036  0.3964  0.0000  1
  Y  Y1  4  0.0000  0.0000  0.2500  1
  Tm  Tm2  4  0.0000  0.5000  0.2500  1
  Th  Th3  16  0.2090  0.2910  0.3719  1
  Th  Th4  4  0.0000  0.0000  0.0000  1
]