data_[Sc6Ga18Ni12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  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 [16.9499]
_cell_length_b [4.0557]
_cell_length_c [9.1423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4276]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScGa3Ni2]
_chemical_formula_sum '[Sc6 Ga18 Ni12]'
_cell_volume [541.9194]
_cell_formula_units_Z [6]
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
[
  Sc  Sc0  4  0.1706  0.0000  0.6843  1
  Sc  Sc1  2  0.0000  0.0000  0.0000  1
  Ga  Ga2  4  0.0223  0.0000  0.3315  1
  Ga  Ga3  4  0.1253  0.5000  0.1627  1
  Ga  Ga4  4  0.1898  0.5000  0.9271  1
  Ga  Ga5  4  0.2089  0.0000  0.3755  1
  Ga  Ga6  2  0.0000  0.5000  0.5000  1
  Ni  Ni7  4  0.0348  0.5000  0.8434  1
  Ni  Ni8  4  0.1249  0.5000  0.4318  1
  Ni  Ni9  4  0.1656  0.0000  0.0586  1
]