data_[Tm4Sc4Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.8930]
_cell_length_b [3.7287]
_cell_length_c [6.4264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TmScSe]
_chemical_formula_sum '[Tm4 Sc4 Se4]'
_cell_volume [296.9001]
_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  4  0.1061  0.5000  0.2759  1.0
  Sc  Sc1  4  0.1110  0.0000  0.7780  1.0
  Se  Se2  4  0.2485  0.5000  0.7555  1.0
]