data_[Ca12Ga12Ni8]
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 [Pnma]
_cell_length_a [7.7918]
_cell_length_b [14.8335]
_cell_length_c [5.8155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3Ga3Ni2]
_chemical_formula_sum '[Ca12 Ga12 Ni8]'
_cell_volume [672.1538]
_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  0.0397  0.6078  0.6206  1
  Ca  Ca1  4  0.1883  0.7500  0.1233  1
  Ga  Ga2  8  0.1758  0.5398  0.1177  1
  Ga  Ga3  4  0.1576  0.2500  0.0931  1
  Ni  Ni4  8  0.1160  0.0997  0.8913  1
]