data_[Sc12Tl6Ga2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6972]
_cell_length_b [8.5282]
_cell_length_c [11.5537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sc6Tl3Ga]
_chemical_formula_sum '[Sc12 Tl6 Ga2]'
_cell_volume [489.2825]
_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  0.0281  0.6933  0.9365  1
  Sc  Sc1  4  0.3358  0.1686  0.9424  1
  Sc  Sc2  4  0.3811  0.5905  0.7386  1
  Tl  Tl3  4  0.1436  0.5968  0.2451  1
  Tl  Tl4  2  0.5000  0.0000  0.5000  1
  Ga  Ga5  2  0.0000  0.0000  0.0000  1
]