data_HfMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   6.34
_cell_angle_alpha   110.37
_cell_angle_beta   110.37
_cell_angle_gamma   48.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg
_chemical_formula_sum   'Hf3 Mg3'
_cell_volume   132.83
_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  0.81  0.0  0.1  1.0
  Hf  Hf1  1  0.79  0.0  0.93  1.0
  Hf  Hf2  1  0.8  0.0  0.76  1.0
  Mg  Mg3  1  0.7  0.0  0.94  1.0
  Mg  Mg4  1  0.0  0.0  0.0  1.0
  Mg  Mg5  1  0.92  0.0  0.92  1.0

data_HfMg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   5.5
_cell_length_c   6.34
_cell_angle_alpha   110.37
_cell_angle_beta   90.0
_cell_angle_gamma   114.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg
_chemical_formula_sum   'Hf3 Mg3'
_cell_volume   132.83
_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  0.19  0.9  1.0
  Hf  Hf1  1  0.0  0.2  0.24  1.0
  Hf  Hf2  1  0.0  0.21  0.07  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Mg  Mg4  1  0.0  0.08  0.08  1.0
  Mg  Mg5  1  0.0  0.3  0.06  1.0

Hf Hf Hf Mg Mg Mg
Hf Hf Hf Mg Mg Mg 0 3 o o - 0 1 o o - 1 3 o o o 1 2 o o o 2 5 o o o 4 5 - o - 