data_Hf2TaIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   3.0
_cell_angle_alpha   100.69
_cell_angle_beta   100.69
_cell_angle_gamma   116.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaIn
_chemical_formula_sum   'Hf2 Ta1 In1'
_cell_volume   83.46
_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
  Hf  Hf0  1  1.0  0.56  0.4  1.0
  Hf  Hf1  1  1.0  0.44  0.4  1.0
  Ta  Ta3  1  0.04  0.0  0.0  1.0
  In  In2  1  0.0  0.0  0.0  1.0

data_Hf2TaIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   116.11
_cell_angle_beta   100.69
_cell_angle_gamma   100.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaIn
_chemical_formula_sum   'Hf2 Ta1 In1'
_cell_volume   83.46
_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
  Hf  Hf0  1  0.4  1.0  0.44  1.0
  Hf  Hf1  1  0.4  1.0  0.56  1.0
  Ta  Ta2  1  0.0  0.04  0.0  1.0
  In  In3  1  0.0  0.0  0.0  1.0

Hf Hf Ta In
Hf Hf Ta In 0 1 o o o 2 3 o o o 