data_[Ca6Pr26]
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 [Amm2]
_cell_length_a [7.5562]
_cell_length_b [12.1269]
_cell_length_c [13.0016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ca3Pr13]
_chemical_formula_sum '[Ca6 Pr26]'
_cell_volume [1191.3708]
_cell_formula_units_Z [2]
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  0.2514  0.0000  0.0407  1.0
  Ca  Ca1  2  0.0000  0.0000  0.2918  1.0
  Pr  Pr2  8  0.2522  0.2454  0.7089  1.0
  Pr  Pr3  4  0.0000  0.2480  0.4587  1.0
  Pr  Pr4  4  0.2581  0.0000  0.5435  1.0
  Pr  Pr5  4  0.5000  0.2417  0.4555  1.0
  Pr  Pr6  2  0.0000  0.0000  0.7863  1.0
  Pr  Pr7  2  0.5000  0.0000  0.2977  1.0
  Pr  Pr8  2  0.5000  0.0000  0.7919  1.0
]