data_[Ca4Ac4Pr4]
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 [I4/mmm]
_cell_length_a [3.8083]
_cell_length_b [3.8083]
_cell_length_c [35.0748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CaAcPr]
_chemical_formula_sum '[Ca4 Ac4 Pr4]'
_cell_volume [508.6827]
_cell_formula_units_Z [4]
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  4  0.0000  0.0000  0.4476  1
  Ac  Ac1  4  0.0000  0.0000  0.1356  1
  Pr  Pr2  4  0.0000  0.0000  0.2868  1
]