data_[Tm2Sc2B8]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.4054]
_cell_length_b [3.4054]
_cell_length_c [11.2317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [TmScB4]
_chemical_formula_sum '[Tm2 Sc2 B8]'
_cell_volume [130.2547]
_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  2  0.0000  0.0000  0.0000  1
  Sc  Sc1  2  0.0000  0.5000  0.7500  1
  B  B2  4  0.0000  0.0000  0.4159  1
  B  B3  4  0.0000  0.5000  0.1714  1
]