data_[Y16Er6Th2]
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 [Cmmm]
_cell_length_a [6.8767]
_cell_length_b [11.6548]
_cell_length_c [9.8950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Y8Er3Th]
_chemical_formula_sum '[Y16 Er6 Th2]'
_cell_volume [793.0497]
_cell_formula_units_Z [2]
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  0.0000  0.2493  0.3135  1
  Y  Y1  8  0.2486  0.5000  0.1879  1
  Er  Er2  4  0.2500  0.2500  0.0000  1
  Er  Er3  2  0.0000  0.0000  0.5000  1
  Th  Th4  2  0.0000  0.5000  0.5000  1
]