data_[Sc12Ga4Ni12]
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 [Cmcm]
_cell_length_a [4.0494]
_cell_length_b [9.1966]
_cell_length_c [12.3262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sc3GaNi3]
_chemical_formula_sum '[Sc12 Ga4 Ni12]'
_cell_volume [459.0293]
_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  0.0000  0.2027  0.6057  1
  Sc  Sc1  4  0.0000  0.4832  0.7500  1
  Ga  Ga2  4  0.0000  0.5000  0.0000  1
  Ni  Ni3  8  0.0000  0.0877  0.0916  1
  Ni  Ni4  4  0.0000  0.2334  0.2500  1
]