data_[Y4Tm16Th4]
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 [Cmc2_1]
_cell_length_a [3.5513]
_cell_length_b [18.2978]
_cell_length_c [11.3776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [YTm4Th]
_chemical_formula_sum '[Y4 Tm16 Th4]'
_cell_volume [739.3379]
_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  4  0.0000  0.2208  0.0163  1
  Tm  Tm1  4  0.0000  0.0013  0.7697  1
  Tm  Tm2  4  0.0000  0.1112  0.5222  1
  Tm  Tm3  4  0.0000  0.3321  0.7687  1
  Tm  Tm4  4  0.0000  0.4455  0.5170  1
  Th  Th5  4  0.0000  0.3347  0.2672  1
]