data_[Ca1Ac1Pr4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  Pr  1.1300  1.8500  1.0600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.7759]
_cell_length_b [5.3714]
_cell_length_c [11.3398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [CaAcPr4]
_chemical_formula_sum '[Ca1 Ac1 Pr4]'
_cell_volume [229.9897]
_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  0.0000  1
  Ac  Ac1  1  0.5000  0.0000  0.5000  1
  Pr  Pr2  2  0.0000  0.5000  0.3312  1
  Pr  Pr3  2  0.5000  0.0000  0.1722  1
]