data_[Tm8Sc12In16]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.6608]
_cell_length_b [15.8938]
_cell_length_c [8.7228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Tm2Sc3In4]
_chemical_formula_sum '[Tm8 Sc12 In16]'
_cell_volume [923.4385]
_cell_formula_units_Z [4]
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  8  0.0000  0.1136  0.5759  1
  Sc  Sc1  8  0.2500  0.2139  0.2500  1
  Sc  Sc2  4  0.0000  0.0000  0.0000  1
  In  In3  8  0.0000  0.1852  0.9563  1
  In  In4  8  0.2500  0.0316  0.2500  1
]