data_HfMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg3
_chemical_formula_sum   'Hf2 Mg6'
_cell_volume   172.93
_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  0.15  0.82  0.77  1.0
  Hf  Hf1  1  0.0  0.64  0.26  1.0
  Mg  Mg2  1  0.0  0.83  0.77  1.0
  Mg  Mg3  1  0.44  0.54  0.77  1.0
  Mg  Mg4  1  0.56  0.54  0.77  1.0
  Mg  Mg5  1  0.59  0.92  0.26  1.0
  Mg  Mg6  1  0.72  0.92  0.26  1.0
  Mg  Mg7  1  0.15  0.63  0.26  1.0

data_HfMg3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.02
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfMg3
_chemical_formula_sum   'Hf2 Mg6'
_cell_volume   172.93
_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  0.92  0.41  1.0
  Mg  Mg1  2  0.24  0.08  0.4  1.0
  Mg  Mg2  2  0.24  0.51  0.69  1.0
  Mg  Mg3  2  0.24  0.64  0.69  1.0

Hf Hf Mg Mg Mg Mg Mg Mg