data_[Y2Sc2Tl4]
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 [C2/m]
_cell_length_a [9.6722]
_cell_length_b [3.6770]
_cell_length_c [6.2905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [YScTl2]
_chemical_formula_sum '[Y2 Sc2 Tl4]'
_cell_volume [217.7918]
_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  2  0.0000  0.0000  0.5000  1.0
  Sc  Sc1  2  0.0000  0.5000  0.0000  1.0
  Tl  Tl2  4  0.2448  0.0000  0.2268  1.0
]