data_[Ni3C1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.3822]
_cell_length_b [3.3822]
_cell_length_c [3.6940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ni3C]
_chemical_formula_sum '[Ni3 C1]'
_cell_volume [42.2572]
_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  0.5000  0.3481  1
  Ni  Ni1  1  0.5000  0.5000  0.8417  1
  C  C2  1  0.0000  0.0000  0.1286  1
]