data_[Ni3N2Cl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.1081]
_cell_length_b [18.1417]
_cell_length_c [5.5315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ni3N2Cl]
_chemical_formula_sum '[Ni3 N2 Cl1]'
_cell_volume [311.8963]
_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
[
  Ni  Ni0  2  0.0000  0.4295  0.6120  1
  Ni  Ni1  1  0.5000  0.5000  0.3143  1
  N  N2  2  0.5000  0.4134  0.4730  1
  Cl  Cl3  1  0.0000  0.5000  0.9723  1
]