data_[Sc1Ga3Cu8]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.9030]
_cell_length_b [4.9030]
_cell_length_c [8.0673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ScGa3Cu8]
_chemical_formula_sum '[Sc1 Ga3 Cu8]'
_cell_volume [167.9522]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.4332  1.0
  Ga  Ga1  1  0.0000  0.0000  0.0624  1.0
  Ga  Ga2  1  0.6667  0.3333  0.5587  1.0
  Ga  Ga3  1  0.6667  0.3333  0.9359  1.0
  Cu  Cu4  3  0.1640  0.3279  0.7546  1.0
  Cu  Cu5  3  0.5023  0.0045  0.2469  1.0
  Cu  Cu6  1  0.3333  0.6667  0.0008  1.0
  Cu  Cu7  1  0.3333  0.6667  0.5046  1.0
]