data_[Tm2Sc10N12]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5989]
_cell_length_b [9.6995]
_cell_length_c [5.5967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TmSc5N6]
_chemical_formula_sum '[Tm2 Sc10 N12]'
_cell_volume [286.5745]
_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  4  0.0000  0.1682  0.5000  1
  Sc  Sc2  4  0.0000  0.3336  0.0000  1
  Sc  Sc3  2  0.0000  0.5000  0.5000  1
  N  N4  8  0.2454  0.3300  0.7465  1
  N  N5  4  0.2445  0.5000  0.2538  1
]