data_BaTaIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   4.92
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaIn2
_chemical_formula_sum   'Ba1 Ta1 In2'
_cell_volume   117.25
_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  0.11  0.0  0.58  1.0
  Ta  Ta3  1  0.23  0.46  0.65  1.0
  In  In1  1  0.83  0.46  0.26  1.0
  In  In2  1  0.84  0.0  0.48  1.0

data_BaTaIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.92
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaIn2
_chemical_formula_sum   'Ba1 Ta1 In2'
_cell_volume   117.25
_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  0.11  0.0  0.58  1.0
  Ta  Ta1  1  0.23  0.46  0.65  1.0
  In  In2  1  0.83  0.46  0.26  1.0
  In  In3  1  0.84  0.0  0.48  1.0

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