data_[Sc16Ti2Ga4]
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 [C2/m]
_cell_length_a [15.0919]
_cell_length_b [4.6754]
_cell_length_c [7.4127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc8TiGa2]
_chemical_formula_sum '[Sc16 Ti2 Ga4]'
_cell_volume [480.4343]
_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  0.0493  0.0000  0.7420  1.0
  Sc  Sc1  4  0.1075  0.5000  0.4607  1.0
  Sc  Sc2  4  0.1501  0.0000  0.2135  1.0
  Sc  Sc3  4  0.1810  0.5000  0.9475  1.0
  Ti  Ti4  2  0.0000  0.5000  0.0000  1.0
  Ga  Ga5  4  0.2174  0.0000  0.6492  1.0
]