data_[Tm2Sc6N8]
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 [P2/c]
_cell_length_a [5.6260]
_cell_length_b [6.5064]
_cell_length_c [5.6280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4537]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [TmSc3N4]
_chemical_formula_sum '[Tm2 Sc6 N8]'
_cell_volume [194.2554]
_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  0.1271  0.7500  1
  Sc  Sc1  2  0.0000  0.3774  0.2500  1
  Sc  Sc2  2  0.5000  0.1283  0.2500  1
  Sc  Sc3  2  0.5000  0.3772  0.7500  1
  N  N4  4  0.2524  0.3798  0.0049  1
  N  N5  4  0.2582  0.1299  0.4985  1
]