data_HfMg2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.36
_cell_angle_alpha   110.6
_cell_angle_beta   110.6
_cell_angle_gamma   34.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg2Ni
_chemical_formula_sum   'Hf1 Mg2 Ni1'
_cell_volume   76.14
_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  0.75  0.0  0.35  1.0
  Mg  Mg1  1  0.06  0.0  0.05  1.0
  Mg  Mg2  1  0.35  0.0  0.16  1.0
  Ni  Ni3  1  0.69  0.0  0.91  1.0

data_HfMg2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.17
_cell_length_c   5.36
_cell_angle_alpha   110.6
_cell_angle_beta   90.0
_cell_angle_gamma   107.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg2Ni
_chemical_formula_sum   'Hf1 Mg2 Ni1'
_cell_volume   76.14
_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  0.65  1.0
  Mg  Mg1  1  0.0  0.65  0.84  1.0
  Mg  Mg2  1  0.0  0.94  0.95  1.0
  Ni  Ni3  1  0.0  0.31  0.09  1.0

Hf Mg Mg Ni
Hf Mg Mg Ni 0 2 o o o 0 3 o o - 1 2 o o o 1 3 - o - 