data_[Y21Ho36Th3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Ho  1.2300  1.7500  1.0410
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.1960]
_cell_length_b [12.1960]
_cell_length_c [15.2188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Y7Ho12Th]
_chemical_formula_sum '[Y21 Ho36 Th3]'
_cell_volume [1960.4038]
_cell_formula_units_Z [3]
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  18  0.0404  0.1855  0.8041  1
  Y  Y1  3  -0.0000  0.0000  0.5000  1
  Ho  Ho2  18  0.0146  0.4447  0.7045  1
  Ho  Ho3  18  0.0575  0.5871  0.0883  1
  Th  Th4  3  0.0000  0.0000  0.0000  1
]