data_[Ca1Pr3]
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
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.7464]
_cell_length_b [6.0373]
_cell_length_c [6.5604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CaPr3]
_chemical_formula_sum '[Ca1 Pr3]'
_cell_volume [148.3840]
_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
[
  Ca  Ca0  1  0.0000  0.5000  0.3282  1
  Pr  Pr1  1  0.0000  0.0000  0.9951  1
  Pr  Pr2  1  0.5000  0.0000  0.5113  1
  Pr  Pr3  1  0.5000  0.5000  0.8321  1
]