data_[Zr6Ru1N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ru  2.2000  1.3000  0.6610
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1015]
_cell_length_b [5.7698]
_cell_length_c [5.8725]
_cell_angle_alpha [97.7255]
_cell_angle_beta [113.4318]
_cell_angle_gamma [90.6922]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zr6RuN]
_chemical_formula_sum '[Zr6 Ru1 N1]'
_cell_volume [156.7524]
_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  2  0.0644  0.7860  0.6581  1.0
  Zr  Zr1  2  0.2390  0.3255  0.9873  1.0
  Zr  Zr2  2  0.3941  0.8659  0.2613  1.0
  Ru  Ru3  1  0.5000  0.5000  0.5000  1.0
  N  N4  1  0.0000  0.0000  0.0000  1.0
]