data_[Tm1Th1Sc6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.6778]
_cell_length_b [6.6778]
_cell_length_c [4.6745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TmThSc6]
_chemical_formula_sum '[Tm1 Th1 Sc6]'
_cell_volume [208.4551]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.5000  1
  Th  Th1  1  0.0000  0.0000  0.5000  1
  Sc  Sc2  4  0.2479  0.2479  0.0000  1
  Sc  Sc3  2  0.0000  0.5000  0.5000  1
]