data_Ti2VC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2VC
_chemical_formula_sum   'Ti2 V1 C1'
_cell_volume   52.78
_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
  Ti  Ti1  1  0.55  0.0  0.5  1.0
  Ti  Ti2  1  0.0  0.0  0.45  1.0
  V  V3  1  0.55  0.0  0.23  1.0
  C  C0  1  0.0  0.0  0.93  1.0

data_Ti2VC
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2VC
_chemical_formula_sum   'Ti2 V1 C1'
_cell_volume   52.78
_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
  Ti  Ti0  1  0.0  0.0  0.45  1.0
  Ti  Ti1  1  0.55  0.0  0.5  1.0
  V  V2  1  0.55  0.0  0.23  1.0
  C  C3  1  0.0  0.0  0.93  1.0

Ti Ti V C
Ti Ti V C 0 1 + o o 0 2 o o o 1 2 o o o 1 2 - o o 2 3 + o - 2 3 o o - 3 3 + + o 3 3 o + o 3 3 + o o 