data_Ta3In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   117.14
_cell_angle_beta   117.14
_cell_angle_gamma   117.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3In
_chemical_formula_sum   'Ta3 In1'
_cell_volume   75.84
_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
  Ta  Ta1  1  0.0  0.76  0.96  1.0
  Ta  Ta2  1  0.61  0.62  0.96  1.0
  Ta  Ta3  1  0.39  0.62  0.96  1.0
  In  In0  1  0.0  0.0  0.0  1.0

data_Ta3In
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   117.14
_cell_angle_beta   99.85
_cell_angle_gamma   99.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3In
_chemical_formula_sum   'Ta3 In1'
_cell_volume   75.84
_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
  Ta  Ta0  1  0.96  0.57  0.34  1.0
  Ta  Ta1  1  0.96  0.96  0.2  1.0
  Ta  Ta2  1  0.96  0.35  0.34  1.0
  In  In3  1  0.0  0.0  0.0  1.0

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