data_[Ca6Pr18Tm6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  Tm  1.2500  1.7500  1.0950
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.2689]
_cell_length_b [6.2689]
_cell_length_c [35.2729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaPr3Tm]
_chemical_formula_sum '[Ca6 Pr18 Tm6]'
_cell_volume [1200.4961]
_cell_formula_units_Z [6]
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  0.3327  1
  Pr  Pr1  18  0.0047  0.6785  0.5771  1
  Tm  Tm2  6  0.0000  0.0000  0.1665  1
]