data_[Zr1Ti2Cu1N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0976]
_cell_length_b [4.0976]
_cell_length_c [4.4499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZrTi2CuN]
_chemical_formula_sum '[Zr1 Ti2 Cu1 N1]'
_cell_volume [74.7150]
_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
[
  Zr  Zr0  1  0.0000  0.0000  0.5000  1.0
  Ti  Ti1  2  0.0000  0.5000  0.0000  1.0
  Cu  Cu2  1  0.5000  0.5000  0.5000  1.0
  N  N3  1  0.0000  0.0000  0.0000  1.0
]