data_[Sc2Tl2Sn2]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.5255]
_cell_length_b [3.4134]
_cell_length_c [7.9292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ScTlSn]
_chemical_formula_sum '[Sc2 Tl2 Sn2]'
_cell_volume [149.1644]
_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  1  0.0526  0.5000  0.3758  1
  Sc  Sc1  1  0.3891  0.5000  0.9949  1
  Tl  Tl2  1  0.7222  0.5000  0.6827  1
  Tl  Tl3  1  0.9027  0.0000  0.0378  1
  Sn  Sn4  1  0.2237  0.0000  0.6823  1
  Sn  Sn5  1  0.5473  0.0000  0.3224  1
]