data_HfMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   6.09
_cell_angle_alpha   119.57
_cell_angle_beta   119.57
_cell_angle_gamma   59.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg
_chemical_formula_sum   'Hf3 Mg3'
_cell_volume   130.78
_cell_formula_units_Z   3
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  0.51  0.91  1.0  1.0
  Hf  Hf1  1  0.58  0.91  0.01  1.0
  Hf  Hf2  1  0.05  1.0  0.5  1.0
  Mg  Mg3  1  0.78  0.92  0.0  1.0
  Mg  Mg4  1  0.23  1.0  0.51  1.0
  Mg  Mg5  1  0.86  1.0  0.5  1.0

data_HfMg
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.46
_cell_length_b   5.5
_cell_length_c   5.86
_cell_angle_alpha   64.74
_cell_angle_beta   62.19
_cell_angle_gamma   60.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg
_chemical_formula_sum   'Hf3 Mg3'
_cell_volume   130.78
_cell_formula_units_Z   3
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  0.54  0.5  1.0
  Hf  Hf1  1  0.09  0.42  1.0  1.0
  Hf  Hf2  1  0.09  0.48  0.01  1.0
  Mg  Mg3  1  0.0  0.36  0.5  1.0
  Mg  Mg4  1  0.0  0.72  0.51  1.0
  Mg  Mg5  1  0.08  0.7  -0.0  1.0

Hf Hf Hf Mg Mg Mg