data_HfMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   152.51
_cell_angle_beta   63.34
_cell_angle_gamma   124.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg3
_chemical_formula_sum   'Hf1 Mg3'
_cell_volume   88.78
_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  0.25  0.79  1.0
  Mg  Mg1  1  0.0  0.89  0.06  1.0
  Mg  Mg2  1  0.0  0.0  0.79  1.0
  Mg  Mg3  1  0.0  0.61  0.06  1.0

data_HfMg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   5.77
_cell_length_c   6.17
_cell_angle_alpha   117.91
_cell_angle_beta   103.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg3
_chemical_formula_sum   'Hf1 Mg3'
_cell_volume   88.78
_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  0.25  0.46  0.46  1.0
  Mg  Mg1  1  0.0  0.21  0.21  1.0
  Mg  Mg2  1  0.61  0.55  0.55  1.0
  Mg  Mg3  1  0.89  0.83  0.83  1.0

Hf Mg Mg Mg
Hf Mg Mg Mg 0 3 o o + 0 2 o o o 1 3 o o o 