data_[Li4Ni12C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ni  1.9100  1.3500  0.7400
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.8627]
_cell_length_b [8.6302]
_cell_length_c [4.8719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiNi3C]
_chemical_formula_sum '[Li4 Ni12 C4]'
_cell_volume [204.4541]
_cell_formula_units_Z [4]
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
[
  Li  Li0  4  0.0000  0.0401  0.8066  1
  Ni  Ni1  8  0.2458  0.2889  0.9501  1
  Ni  Ni2  4  0.0000  0.4582  0.5923  1
  C  C3  4  0.0000  0.3409  0.2549  1
]