data_Hf2MgNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   4.21
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MgNb
_chemical_formula_sum   'Hf2 Mg1 Nb1'
_cell_volume   83.3
_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  0.0  0.34  1.0
  Hf  Hf1  1  0.55  0.11  0.57  1.0
  Mg  Mg2  1  0.0  0.0  0.24  1.0
  Nb  Nb3  1  0.55  0.11  0.83  1.0

data_Hf2MgNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.21
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MgNb
_chemical_formula_sum   'Hf2 Mg1 Nb1'
_cell_volume   83.3
_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  0.0  0.34  1.0
  Hf  Hf1  1  0.55  0.11  0.57  1.0
  Mg  Mg2  1  0.0  0.0  0.24  1.0
  Nb  Nb3  1  0.55  0.11  0.83  1.0

Hf Hf Mg Nb
Hf Hf Mg Nb 0 2 o o o 1 3 o o o 