data_[Ba1Pr3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pr  1.1300  1.8500  1.0600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.8303]
_cell_length_b [6.1547]
_cell_length_c [6.8668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [BaPr3]
_chemical_formula_sum '[Ba1 Pr3]'
_cell_volume [161.8797]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.3270  1
  Pr  Pr1  1  0.0000  0.0000  0.9882  1
  Pr  Pr2  1  0.5000  0.0000  0.5260  1
  Pr  Pr3  1  0.5000  0.5000  0.8254  1
]