data_[Y2Sc2Tl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.2330]
_cell_length_b [5.2330]
_cell_length_c [6.6178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [YScTl]
_chemical_formula_sum '[Y2 Sc2 Tl2]'
_cell_volume [156.9427]
_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
[
  Y  Y0  1  0.0000  0.0000  0.2119  1.0
  Y  Y1  1  0.6667  0.3333  0.4947  1.0
  Sc  Sc2  1  0.0000  0.0000  0.7373  1.0
  Sc  Sc3  1  0.3333  0.6667  0.9509  1.0
  Tl  Tl4  1  0.3333  0.6667  0.4685  1.0
  Tl  Tl5  1  0.6667  0.3333  0.9785  1.0
]