data_[Ca9Mg3Ni24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.0214]
_cell_length_b [5.0214]
_cell_length_c [24.5718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3MgNi8]
_chemical_formula_sum '[Ca9 Mg3 Ni24]'
_cell_volume [536.5600]
_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  0.3753  1.0
  Ca  Ca1  3  0.0000  0.0000  0.5018  1.0
  Ca  Ca2  3  0.0000  0.0000  0.9977  1.0
  Mg  Mg3  3  0.0000  0.0000  0.8746  1.0
  Ni  Ni4  9  0.0041  0.5020  0.4395  1.0
  Ni  Ni5  9  0.1675  0.3349  0.2689  1.0
  Ni  Ni6  3  0.0000  0.0000  0.1880  1.0
  Ni  Ni7  3  0.0000  0.0000  0.6873  1.0
]