data_BaTiIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiIn
_chemical_formula_sum   'Ba1 Ti1 In1'
_cell_volume   89.99
_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  0.79  0.03  0.15  1.0
  Ti  Ti2  1  0.0  0.0  0.15  1.0
  In  In1  1  0.0  0.06  1.0  1.0

data_BaTiIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiIn
_chemical_formula_sum   'Ba1 Ti1 In1'
_cell_volume   89.99
_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  0.79  0.03  0.15  1.0
  Ti  Ti1  1  0.0  0.0  0.15  1.0
  In  In2  1  0.0  0.06  1.0  1.0

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