data_[Ca9Nd3Ni24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.0967]
_cell_length_b [5.0967]
_cell_length_c [24.9490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3NdNi8]
_chemical_formula_sum '[Ca9 Nd3 Ni24]'
_cell_volume [561.2516]
_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  0.5026  1.0
  Ca  Ca1  3  0.0000  0.0000  0.6259  1.0
  Ca  Ca2  3  0.0000  0.0000  0.9975  1.0
  Nd  Nd3  3  0.0000  0.0000  0.1242  1.0
  Ni  Ni4  9  0.0017  0.5009  0.0626  1.0
  Ni  Ni5  9  0.1672  0.3344  0.8956  1.0
  Ni  Ni6  3  0.0000  0.0000  0.3122  1.0
  Ni  Ni7  3  0.0000  0.0000  0.8128  1.0
]