data_[Ca9Ni24Sn3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.0436]
_cell_length_b [5.0436]
_cell_length_c [24.6973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3Ni8Sn]
_chemical_formula_sum '[Ca9 Ni24 Sn3]'
_cell_volume [544.0742]
_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  0.0006  1.0
  Ca  Ca1  3  0.0000  0.0000  0.4996  1.0
  Ca  Ca2  3  0.0000  0.0000  0.6253  1.0
  Ni  Ni3  9  0.0029  0.5015  0.0646  1.0
  Ni  Ni4  9  0.1693  0.3386  0.8937  1.0
  Ni  Ni5  3  0.0000  0.0000  0.3122  1.0
  Ni  Ni6  3  0.0000  0.0000  0.8124  1.0
  Sn  Sn7  3  0.0000  0.0000  0.1248  1.0
]