data_[Sc3Tl3Ni3]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.4442]
_cell_length_b [7.4442]
_cell_length_c [3.4583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [ScTlNi]
_chemical_formula_sum '[Sc3 Tl3 Ni3]'
_cell_volume [165.9690]
_cell_formula_units_Z [3]
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  3  0.0000  0.6018  0.5000  1.0
  Tl  Tl1  3  0.0000  0.2736  0.0000  1.0
  Ni  Ni2  2  0.3333  0.6667  0.0000  1.0
  Ni  Ni3  1  0.0000  0.0000  0.5000  1.0
]