data_[Tm4Th4Sc6]
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 [C2/m]
_cell_length_a [10.7703]
_cell_length_b [4.8588]
_cell_length_c [7.6620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm2Th2Sc3]
_chemical_formula_sum '[Tm4 Th4 Sc6]'
_cell_volume [396.5450]
_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  0.0732  0.0000  0.7128  1
  Th  Th1  4  0.2147  0.0000  0.1449  1
  Sc  Sc2  4  0.1454  0.5000  0.4271  1
  Sc  Sc3  2  0.0000  0.5000  0.0000  1
]