data_TaIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   2.96
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaIn
_chemical_formula_sum   'Ta2 In2'
_cell_volume   79.64
_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
  Ta  Ta2  1  0.78  0.48  0.72  1.0
  Ta  Ta3  1  0.26  0.48  0.63  1.0
  In  In0  1  0.78  0.0  0.47  1.0
  In  In1  1  0.26  0.0  0.87  1.0

data_TaIn
_symmetry_space_group_name_H-M   P2
_cell_length_a   5.03
_cell_length_b   2.96
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   TaIn
_chemical_formula_sum   'Ta2 In2'
_cell_volume   79.64
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ta  Ta0  2  0.24  0.48  0.46  1.0
  In  In1  2  0.24  0.0  0.7  1.0

Ta Ta In In
Ta Ta In In 0 2 o o o 0 2 o + o 1 3 o o o 1 3 o + o 