data_[Ca8Ga12Ni16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.4479]
_cell_length_b [14.9186]
_cell_length_c [7.1201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca2Ga3Ni4]
_chemical_formula_sum '[Ca8 Ga12 Ni16]'
_cell_volume [578.6854]
_cell_formula_units_Z [4]
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  8  0.0000  0.1037  0.4116  1
  Ga  Ga1  8  0.2500  0.2346  0.7500  1
  Ga  Ga2  4  0.0000  0.0000  0.0000  1
  Ni  Ni3  8  0.0000  0.1746  0.0069  1
  Ni  Ni4  8  0.2500  0.0710  0.7500  1
]