data_[Ba6Ca3Pr3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0543]
_cell_length_b [4.0543]
_cell_length_c [40.4671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba2CaPr]
_chemical_formula_sum '[Ba6 Ca3 Pr3]'
_cell_volume [576.0551]
_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
[
  Ba  Ba0  3  0.0000  0.0000  0.7475  1
  Ba  Ba1  3  0.0000  0.0000  0.9192  1
  Ca  Ca2  3  0.0000  0.0000  0.4998  1
  Pr  Pr3  3  0.0000  0.0000  0.3335  1
]