data_[Zr4Tc4N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tc  1.9000  1.3500  0.7417
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [5.6552]
_cell_length_b [5.6552]
_cell_length_c [4.9635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Zr2Tc2N]
_chemical_formula_sum '[Zr4 Tc4 N2]'
_cell_volume [158.7383]
_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
[
  Zr  Zr0  4  0.1723  0.6723  0.5000  1
  Tc  Tc1  4  0.1689  0.3311  0.0000  1
  N  N2  2  0.0000  0.0000  0.0000  1
]