data_BaTi2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   148.88
_cell_angle_beta   128.0
_cell_angle_gamma   61.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2In
_chemical_formula_sum   'Ba1 Ti2 In1'
_cell_volume   100.97
_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  0.69  0.0  0.31  1.0
  Ti  Ti2  1  0.69  0.0  0.19  1.0
  Ti  Ti3  1  0.0  0.0  0.31  1.0
  In  In1  1  0.0  0.0  0.41  1.0

data_BaTi2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   5.52
_cell_length_c   6.3
_cell_angle_alpha   116.0
_cell_angle_beta   105.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2In
_chemical_formula_sum   'Ba1 Ti2 In1'
_cell_volume   100.97
_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  0.38  0.69  0.38  1.0
  Ti  Ti1  1  0.5  0.81  0.5  1.0
  Ti  Ti2  1  0.69  0.69  0.69  1.0
  In  In3  1  0.59  0.59  0.59  1.0

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