data_[Tm1Zr2Ti1N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.6081]
_cell_length_b [3.2307]
_cell_length_c [5.6094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TmZr2TiN4]
_chemical_formula_sum '[Tm1 Zr2 Ti1 N4]'
_cell_volume [95.9455]
_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  0.5000  0.5000  1.0
  Zr  Zr1  1  0.5000  0.0000  0.5000  1.0
  Zr  Zr2  1  0.5000  0.5000  0.0000  1.0
  Ti  Ti3  1  0.0000  0.0000  0.0000  1.0
  N  N4  2  0.2428  0.5000  0.2376  1.0
  N  N5  2  0.2515  0.0000  0.7603  1.0
]