data_HfMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   7.18
_cell_angle_alpha   124.85
_cell_angle_beta   124.85
_cell_angle_gamma   64.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg3
_chemical_formula_sum   'Hf2 Mg6'
_cell_volume   175.71
_cell_formula_units_Z   2
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  0.87  0.0  0.59  1.0
  Hf  Hf1  1  0.49  0.0  0.69  1.0
  Mg  Mg2  1  0.83  0.0  0.63  1.0
  Mg  Mg3  1  0.97  0.63  0.0  1.0
  Mg  Mg4  1  0.97  0.37  0.0  1.0
  Mg  Mg5  1  0.4  0.37  0.28  1.0
  Mg  Mg6  1  0.4  0.63  0.28  1.0
  Mg  Mg7  1  0.53  0.0  0.65  1.0

data_HfMg3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.21
_cell_angle_alpha   104.34
_cell_angle_beta   108.42
_cell_angle_gamma   115.02
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfMg3
_chemical_formula_sum   'Hf2 Mg6'
_cell_volume   175.71
_cell_formula_units_Z   2
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  2  0.24  0.0  0.05  1.0
  Mg  Mg1  2  0.08  0.37  0.36  1.0
  Mg  Mg2  2  0.08  0.63  0.36  1.0
  Mg  Mg3  2  0.16  0.0  0.01  1.0

Hf Hf Mg Mg Mg Mg Mg Mg