data_HfTiC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.88
_cell_angle_alpha   151.81
_cell_angle_beta   150.24
_cell_angle_gamma   41.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiC2
_chemical_formula_sum   'Hf1 Ti1 C2'
_cell_volume   47.56
_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
  Hf  Hf2  1  0.0  0.51  0.5  1.0
  Ti  Ti3  1  0.0  0.0  0.79  1.0
  C  C0  1  0.0  0.51  0.92  1.0
  C  C1  1  0.0  0.0  0.28  1.0

data_HfTiC2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   3.02
_cell_length_c   5.88
_cell_angle_alpha   104.88
_cell_angle_beta   104.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiC2
_chemical_formula_sum   'Hf1 Ti1 C2'
_cell_volume   47.56
_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
  Hf  Hf0  1  0.49  0.99  0.99  1.0
  Ti  Ti1  1  0.0  0.79  0.79  1.0
  C  C2  1  0.0  0.28  0.28  1.0
  C  C3  1  0.49  0.41  0.41  1.0

Hf Ti C C
Hf Ti C C 0 1 o + o 0 3 o o o 2 3 o + + 