data_Ti2InC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   14.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2InC
_chemical_formula_sum   'Ti4 In2 C2'
_cell_volume   121.91
_cell_formula_units_Z   2
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  0.57  0.91  0.11  1.0
  Ti  Ti1  1  0.57  0.91  1.0  1.0
  Ti  Ti2  1  0.0  0.82  0.22  1.0
  Ti  Ti3  1  0.0  0.82  0.1  1.0
  In  In4  1  0.57  0.91  0.66  1.0
  In  In5  1  0.0  0.82  0.55  1.0
  C  C6  1  0.0  0.0  0.0  1.0
  C  C7  1  0.0  0.0  0.11  1.0

data_Ti2InC
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   14.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2InC
_chemical_formula_sum   'Ti4 In2 C2'
_cell_volume   121.91
_cell_formula_units_Z   2
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  0.82  0.1  1.0
  Ti  Ti1  1  0.0  0.82  0.22  1.0
  Ti  Ti2  1  0.57  0.91  0.11  1.0
  Ti  Ti3  1  0.57  0.91  1.0  1.0
  In  In4  1  0.0  0.82  0.55  1.0
  In  In5  1  0.57  0.91  0.66  1.0
  C  C6  1  0.0  0.0  0.0  1.0
  C  C7  1  0.0  0.0  0.11  1.0

Ti Ti Ti Ti In In C C
Ti Ti Ti Ti In In C C 0 7 + + o 1 6 + + + 2 7 o + o 2 3 o o o 3 7 o + o 4 5 o o o 4 5 + o o 