data_[Tm1Sc2Ir1N1]
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
  Ir  2.2000  1.3500  0.7650
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.2752]
_cell_length_b [4.2752]
_cell_length_c [4.8300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TmSc2IrN]
_chemical_formula_sum '[Tm1 Sc2 Ir1 N1]'
_cell_volume [88.2793]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.4884  1
  Sc  Sc1  2  0.0000  0.5000  0.9747  1
  Ir  Ir2  1  0.5000  0.5000  0.5534  1
  N  N3  1  0.0000  0.0000  0.0088  1
]