data_[Tm6Sc4Tl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.3006]
_cell_length_b [4.7804]
_cell_length_c [20.1516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tm3Sc2Tl3]
_chemical_formula_sum '[Tm6 Sc4 Tl6]'
_cell_volume [414.2872]
_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
[
  Tm  Tm0  4  0.0000  0.0000  0.3766  1.0
  Tm  Tm1  2  0.0000  0.5000  0.5000  1.0
  Sc  Sc2  4  0.0000  0.5000  0.2577  1.0
  Tl  Tl3  4  0.0000  0.0000  0.1358  1.0
  Tl  Tl4  2  0.0000  0.5000  0.0000  1.0
]