data_[Ca3Mg9Ni24]
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 [4.8624]
_cell_length_b [4.8624]
_cell_length_c [23.7725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaMg3Ni8]
_chemical_formula_sum '[Ca3 Mg9 Ni24]'
_cell_volume [486.7493]
_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  0.8755  1.0
  Mg  Mg1  3  0.0000  0.0000  0.0027  1.0
  Mg  Mg2  3  0.0000  0.0000  0.3744  1.0
  Mg  Mg3  3  0.0000  0.0000  0.4960  1.0
  Ni  Ni4  9  0.0018  0.5009  0.9398  1.0
  Ni  Ni5  9  0.1683  0.3366  0.7690  1.0
  Ni  Ni6  3  0.0000  0.0000  0.1871  1.0
  Ni  Ni7  3  0.0000  0.0000  0.6878  1.0
]