data_[Ba4Ga8Ni12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ga  1.8100  1.3000  0.7600
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.6640]
_cell_length_b [4.2129]
_cell_length_c [7.5340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaGa2Ni3]
_chemical_formula_sum '[Ba4 Ga8 Ni12]'
_cell_volume [449.9720]
_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
[
  Ba  Ba0  4  0.1529  0.0000  0.0889  1.0
  Ga  Ga1  4  0.0270  0.5000  0.2384  1.0
  Ga  Ga2  4  0.1575  0.0000  0.5885  1.0
  Ni  Ni3  4  0.0062  0.0000  0.6595  1.0
  Ni  Ni4  4  0.0854  0.5000  0.6125  1.0
  Ni  Ni5  4  0.1998  0.5000  0.4650  1.0
]