data_Hf2MnIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MnIn
_chemical_formula_sum   'Hf2 Mn1 In1'
_cell_volume   76.77
_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  0.77  0.0  0.35  1.0
  Hf  Hf1  1  0.0  0.0  0.66  1.0
  Mn  Mn3  1  0.0  0.0  0.11  1.0
  In  In2  1  0.77  0.0  0.13  1.0

data_Hf2MnIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MnIn
_chemical_formula_sum   'Hf2 Mn1 In1'
_cell_volume   76.77
_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  0.0  0.0  0.66  1.0
  Hf  Hf1  1  0.77  0.0  0.35  1.0
  Mn  Mn2  1  0.0  0.0  0.11  1.0
  In  In3  1  0.77  0.0  0.13  1.0

Hf Hf Mn In
Hf Hf Mn In 0 2 + o o 0 3 o o o 0 1 + o o 1 1 + + o 1 1 o + o 1 1 + o o 2 3 - o o 