data_[Sc6Ti8Ga8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.4921]
_cell_length_b [6.1358]
_cell_length_c [14.8612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc3(TiGa)4]
_chemical_formula_sum '[Sc6 Ti8 Ga8]'
_cell_volume [409.6124]
_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  4  0.0000  0.0000  0.1123  1
  Sc  Sc1  2  0.0000  0.5000  0.0000  1
  Ti  Ti2  8  0.0000  0.2203  0.3228  1
  Ga  Ga3  4  0.0000  0.2877  0.5000  1
  Ga  Ga4  4  0.0000  0.5000  0.1833  1
]