data_TiIn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.95
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIn3
_chemical_formula_sum   'Ti2 In6'
_cell_volume   176.6
_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  Ti6  1  0.0  0.0  0.57  1.0
  Ti  Ti7  1  0.64  0.97  0.06  1.0
  In  In0  1  0.64  0.0  0.07  1.0
  In  In1  1  0.0  0.97  0.57  1.0
  In  In2  1  0.0  0.46  0.82  1.0
  In  In3  1  0.0  0.48  0.82  1.0
  In  In4  1  0.64  0.44  0.82  1.0
  In  In5  1  0.64  0.51  0.82  1.0

data_TiIn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.27
_cell_length_b   5.63
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIn3
_chemical_formula_sum   'Ti2 In6'
_cell_volume   176.6
_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  0.43  0.0  1.0
  Ti  Ti1  1  0.36  0.94  0.03  1.0
  In  In2  1  -0.0  0.18  0.54  1.0
  In  In3  1  -0.0  0.43  0.03  1.0
  In  In4  1  -0.0  0.18  0.52  1.0
  In  In5  1  0.36  0.18  0.49  1.0
  In  In6  1  0.36  0.18  0.56  1.0
  In  In7  1  0.36  0.93  0.0  1.0

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