data_[Ca1La5Pr4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Pr  1.1300  1.8500  1.0600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7433]
_cell_length_b [3.7433]
_cell_length_c [26.6153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaLa5Pr4]
_chemical_formula_sum '[Ca1 La5 Pr4]'
_cell_volume [372.9321]
_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  0.0000  0.0000  1
  La  La1  2  0.5000  0.5000  0.1075  1
  La  La2  2  0.5000  0.5000  0.3022  1
  La  La3  1  0.5000  0.5000  0.5000  1
  Pr  Pr4  2  0.0000  0.0000  0.2028  1
  Pr  Pr5  2  0.0000  0.0000  0.4012  1
]