data_[Zr4Ni1As1N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.3559]
_cell_length_b [3.3559]
_cell_length_c [12.6829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Zr4NiAsN2]
_chemical_formula_sum '[Zr4 Ni1 As1 N2]'
_cell_volume [123.7010]
_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  0.3333  0.6667  0.1479  1
  Zr  Zr1  2  0.6667  0.3333  0.3483  1
  Ni  Ni2  1  0.6667  0.3333  0.0000  1
  As  As3  1  0.3333  0.6667  0.5000  1
  N  N4  2  0.0000  0.0000  0.2483  1
]