data_[Ca3Tb36Er18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  Er  1.2400  1.7500  1.0300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [15.0770]
_cell_length_b [15.0770]
_cell_length_c [10.0837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca(Tb2Er)6]
_chemical_formula_sum '[Ca3 Tb36 Er18]'
_cell_volume [1985.0889]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.0000  1
  Tb  Tb1  18  0.0000  0.3884  0.5000  1
  Tb  Tb2  18  0.0733  0.1466  0.2906  1
  Er  Er3  18  0.0555  0.5277  0.2145  1
]