data_[Ca6Tb9Pr18]
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
  Pr  1.1300  1.8500  1.0600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6859]
_cell_length_b [3.6859]
_cell_length_c [100.3104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2(TbPr2)3]
_chemical_formula_sum '[Ca6 Tb9 Pr18]'
_cell_volume [1180.2221]
_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  6  0.0000  0.0000  0.4531  1
  Tb  Tb1  6  0.0000  0.0000  0.2746  1
  Tb  Tb2  3  0.0000  0.0000  0.0000  1
  Pr  Pr3  6  0.0000  0.0000  0.0875  1
  Pr  Pr4  6  0.0000  0.0000  0.1812  1
  Pr  Pr5  6  0.0000  0.0000  0.3626  1
]