data_BaTi2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   6.39
_cell_angle_alpha   96.56
_cell_angle_beta   96.56
_cell_angle_gamma   33.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2In
_chemical_formula_sum   'Ba1 Ti2 In1'
_cell_volume   105.25
_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
  Ba  Ba0  1  0.84  0.0  0.17  1.0
  Ti  Ti2  1  0.48  0.0  0.02  1.0
  Ti  Ti3  1  0.2  0.0  0.33  1.0
  In  In1  1  0.0  0.0  0.0  1.0

data_BaTi2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.46
_cell_length_c   6.39
_cell_angle_alpha   96.56
_cell_angle_beta   90.0
_cell_angle_gamma   106.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2In
_chemical_formula_sum   'Ba1 Ti2 In1'
_cell_volume   105.25
_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
  Ba  Ba0  1  0.0  0.16  0.83  1.0
  Ti  Ti1  1  0.0  0.52  0.98  1.0
  Ti  Ti2  1  0.0  0.8  0.67  1.0
  In  In3  1  0.0  0.0  0.0  1.0

Ba Ti Ti In
Ba Ti Ti In 0 3 + o o 0 1 o o o 0 2 + o o 1 3 o o o 1 2 o o o 2 3 o o o 