data_[Sc22In18Ga8]
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 [Cmmm]
_cell_length_a [14.0797]
_cell_length_b [21.4162]
_cell_length_c [3.4110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Sc11In9Ga4]
_chemical_formula_sum '[Sc22 In18 Ga8]'
_cell_volume [1028.5435]
_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  8  0.2334  0.1762  0.0000  1
  Sc  Sc1  4  0.0000  0.1616  0.0000  1
  Sc  Sc2  4  0.0000  0.3718  0.0000  1
  Sc  Sc3  4  0.1989  0.5000  0.0000  1
  Sc  Sc4  2  0.0000  0.0000  0.0000  1
  In  In5  8  0.1072  0.2639  0.5000  1
  In  In6  8  0.1384  0.0755  0.5000  1
  In  In7  2  0.0000  0.5000  0.5000  1
  Ga  Ga8  8  0.1551  0.3991  0.5000  1
]