data_[Sc16Ga4Ni4]
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/c]
_cell_length_a [8.1642]
_cell_length_b [12.4089]
_cell_length_c [5.3614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc4GaNi]
_chemical_formula_sum '[Sc16 Ga4 Ni4]'
_cell_volume [497.6295]
_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
[
  Sc  Sc0  8  0.1168  0.1763  0.0734  1.0
  Sc  Sc1  8  0.2092  0.4279  0.3281  1.0
  Ga  Ga2  4  0.0000  0.3715  0.7500  1.0
  Ni  Ni3  4  0.0000  0.0010  0.2500  1.0
]