data_[Li3Ca9Ni24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.0081]
_cell_length_b [5.0081]
_cell_length_c [24.4649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiCa3Ni8]
_chemical_formula_sum '[Li3 Ca9 Ni24]'
_cell_volume [531.3891]
_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
[
  Li  Li0  3  0.0000  0.0000  0.8729  1.0
  Ca  Ca1  3  0.0000  0.0000  0.3762  1.0
  Ca  Ca2  3  0.0000  0.0000  0.5043  1.0
  Ca  Ca3  3  0.0000  0.0000  0.9944  1.0
  Ni  Ni4  9  0.0011  0.5005  0.9365  1.0
  Ni  Ni5  9  0.0016  0.5008  0.4391  1.0
  Ni  Ni6  3  0.0000  0.0000  0.1880  1.0
  Ni  Ni7  3  0.0000  0.0000  0.6876  1.0
]