data_[Sc48Ga32]
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
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [10.8133]
_cell_length_b [10.8133]
_cell_length_c [13.9959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Sc3Ga2]
_chemical_formula_sum '[Sc48 Ga32]'
_cell_volume [1636.4978]
_cell_formula_units_Z [16]
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  32  0.0660  0.2041  0.8641  1
  Sc  Sc1  8  0.0000  0.5000  0.1468  1
  Sc  Sc2  8  0.1701  0.3299  0.5000  1
  Ga  Ga3  16  0.1763  0.3237  0.3003  1
  Ga  Ga4  8  0.1182  0.3818  0.0000  1
  Ga  Ga5  4  0.0000  0.0000  0.0000  1
  Ga  Ga6  4  0.0000  0.0000  0.2500  1
]