data_[Hf8Sc4Ga12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.5970]
_cell_length_b [5.6431]
_cell_length_c [5.6388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hf2ScGa3]
_chemical_formula_sum '[Hf8 Sc4 Ga12]'
_cell_volume [455.9439]
_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
[
  Hf  Hf0  8  0.1693  0.3788  0.0953  1.0
  Sc  Sc1  4  0.0000  0.1309  0.7500  1.0
  Ga  Ga2  8  0.1655  0.1186  0.5525  1.0
  Ga  Ga3  4  0.0000  0.3745  0.2500  1.0
]