data_[Ba3Ca6Pr3]
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 [3.9350]
_cell_length_b [3.9350]
_cell_length_c [39.0684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaCa2Pr]
_chemical_formula_sum '[Ba3 Ca6 Pr3]'
_cell_volume [523.8932]
_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  0.6668  1.0
  Ca  Ca1  3  0.0000  0.0000  0.0889  1.0
  Ca  Ca2  3  0.0000  0.0000  0.2444  1.0
  Pr  Pr3  3  0.0000  0.0000  0.4999  1.0
]