data_[Zr6Pd1N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Pd  2.2000  1.4000  0.8462
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1588]
_cell_length_b [5.7459]
_cell_length_c [5.9049]
_cell_angle_alpha [98.3833]
_cell_angle_beta [112.6348]
_cell_angle_gamma [91.0559]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zr6PdN]
_chemical_formula_sum '[Zr6 Pd1 N1]'
_cell_volume [159.2924]
_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  0.0636  0.7932  0.6582  1
  Zr  Zr1  2  0.2297  0.3247  0.9763  1
  Zr  Zr2  2  0.3932  0.8728  0.2510  1
  Pd  Pd3  1  0.5000  0.5000  0.5000  1
  N  N4  1  0.0000  0.0000  0.0000  1
]