data_[Y6Er12Th3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Er  1.2400  1.7500  1.0300
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.5825]
_cell_length_b [3.5825]
_cell_length_c [59.6519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Y2Er4Th]
_chemical_formula_sum '[Y6 Er12 Th3]'
_cell_volume [663.0201]
_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  3  0.0000  0.0000  0.6185  1
  Y  Y1  3  0.0000  0.0000  0.7135  1
  Er  Er2  3  0.0000  0.0000  0.4279  1
  Er  Er3  3  0.0000  0.0000  0.5242  1
  Er  Er4  3  0.0000  0.0000  0.9043  1
  Er  Er5  3  0.0000  0.0000  0.9992  1
  Th  Th6  3  0.0000  0.0000  0.8094  1
]