data_HfBeIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   4.35
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   91.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBeIn2
_chemical_formula_sum   'Hf1 Be1 In2'
_cell_volume   79.86
_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  Hf1  1  0.5  0.0  0.93  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  In  In2  1  0.98  0.18  0.43  1.0
  In  In3  1  0.03  0.18  0.44  1.0

data_HfBeIn2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.35
_cell_length_b   3.13
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   HfBeIn2
_chemical_formula_sum   'Hf1 Be1 In2'
_cell_volume   79.88
_cell_formula_units_Z   1
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
  Hf  Hf0  1  0.0  0.0  0.93  1.0
  Be  Be1  1  0.0  0.5  0.0  1.0
  In  In2  2  0.18  0.48  0.43  1.0

Hf Be In In
Hf Be In In 0 1 o o + 0 1 + o + 2 3 + o o 