data_[Hf4Sc4Ga12]
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 [Cmcm]
_cell_length_a [3.3155]
_cell_length_b [25.9533]
_cell_length_c [4.2476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HfScGa3]
_chemical_formula_sum '[Hf4 Sc4 Ga12]'
_cell_volume [365.4964]
_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  4  0.0000  0.2138  0.7500  1.0
  Sc  Sc1  4  0.0000  0.0741  0.2500  1.0
  Ga  Ga2  4  0.0000  0.3231  0.7500  1.0
  Ga  Ga3  4  0.0000  0.3790  0.2500  1.0
  Ga  Ga4  4  0.0000  0.4752  0.2500  1.0
]