data_[Ti24Ni12C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0712]
_cell_length_b [5.2317]
_cell_length_c [13.0309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5176]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti2NiC]
_chemical_formula_sum '[Ti24 Ni12 C12]'
_cell_volume [601.2809]
_cell_formula_units_Z [12]
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
[
  Ti  Ti0  8  0.0479  0.4174  0.3970  1
  Ti  Ti1  8  0.1135  0.0846  0.5902  1
  Ti  Ti2  8  0.2203  0.9168  0.4097  1
  Ni  Ni3  8  0.2433  0.3423  0.7499  1
  Ni  Ni4  4  0.0000  0.0758  0.7500  1
  C  C5  8  0.0811  0.2564  1.0000  1
  C  C6  4  0.2500  0.2500  0.5000  1
]