data_[Ca13Pr2]
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 [P-1]
_cell_length_a [7.1425]
_cell_length_b [9.6587]
_cell_length_c [9.7797]
_cell_angle_alpha [65.5853]
_cell_angle_beta [82.4998]
_cell_angle_gamma [82.3648]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca13Pr2]
_chemical_formula_sum '[Ca13 Pr2]'
_cell_volume [606.7587]
_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  2  0.1392  0.4686  0.7882  1.0
  Ca  Ca1  2  0.1944  0.2034  0.2004  1.0
  Ca  Ca2  2  0.2643  0.9312  0.5960  1.0
  Ca  Ca3  2  0.3251  0.6652  0.0056  1.0
  Ca  Ca4  2  0.3934  0.4019  0.4047  1.0
  Ca  Ca5  2  0.4687  0.1317  0.7959  1.0
  Ca  Ca6  1  0.0000  0.0000  0.0000  1.0
  Pr  Pr7  2  0.0605  0.7333  0.3981  1.0
]