data_[Ti16Ni12Mo8C12]
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
  Mo  2.1600  1.4500  0.7750
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0045]
_cell_length_b [5.2180]
_cell_length_c [13.0553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti4Ni3Mo2C3]
_chemical_formula_sum '[Ti16 Ni12 Mo8 C12]'
_cell_volume [596.4428]
_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
[
  Ti  Ti0  8  0.1165  0.0798  0.0993  1
  Ti  Ti1  8  0.2151  0.0855  0.4008  1
  Ni  Ni2  8  0.1528  0.4253  0.2492  1
  Ni  Ni3  4  0.0000  0.1112  0.7500  1
  Mo  Mo4  8  0.0556  0.5853  0.4127  1
  C  C5  8  0.0846  0.2459  0.4999  1
  C  C6  4  0.2500  0.2500  0.0000  1
]