data_[Sc12In6Ga2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.6553]
_cell_length_b [4.9814]
_cell_length_c [10.8239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6541]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc6In3Ga]
_chemical_formula_sum '[Sc12 In6 Ga2]'
_cell_volume [444.6983]
_cell_formula_units_Z [2]
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  2  0.0895  0.7500  0.8748  1
  Sc  Sc1  2  0.1389  0.7500  0.1747  1
  Sc  Sc2  2  0.1482  0.2500  0.6872  1
  Sc  Sc3  2  0.2311  0.7500  0.4948  1
  Sc  Sc4  2  0.3274  0.2500  0.3247  1
  Sc  Sc5  2  0.4562  0.7500  0.0834  1
  In  In6  2  0.2216  0.2500  0.0247  1
  In  In7  2  0.3790  0.7500  0.7838  1
  In  In8  2  0.4743  0.2500  0.6175  1
  Ga  Ga9  2  0.0440  0.2500  0.3980  1
]