data_[Ca9Pr3Ni24]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.0989]
_cell_length_b [5.0989]
_cell_length_c [25.0131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3PrNi8]
_chemical_formula_sum '[Ca9 Pr3 Ni24]'
_cell_volume [563.1923]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5027  1.0
  Ca  Ca1  3  0.0000  0.0000  0.6260  1.0
  Ca  Ca2  3  0.0000  0.0000  0.9974  1.0
  Pr  Pr3  3  0.0000  0.0000  0.1242  1.0
  Ni  Ni4  9  0.0012  0.5006  0.0623  1.0
  Ni  Ni5  9  0.1668  0.3335  0.8959  1.0
  Ni  Ni6  3  0.0000  0.0000  0.3121  1.0
  Ni  Ni7  3  0.0000  0.0000  0.8130  1.0
]