data_Hf2ZrNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZrNb
_chemical_formula_sum   'Hf2 Zr1 Nb1'
_cell_volume   85.71
_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  0.72  0.72  0.01  1.0
  Hf  Hf1  1  0.72  0.72  0.26  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.0  0.0  0.64  1.0

data_Hf2ZrNb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2ZrNb
_chemical_formula_sum   'Hf4 Zr2 Nb2'
_cell_volume   171.42
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.22  0.5  0.01  1.0
  Hf  Hf1  2  0.22  0.5  0.26  1.0
  Zr  Zr2  2  0.0  0.0  0.0  1.0
  Nb  Nb3  2  0.0  0.0  0.64  1.0

Hf Hf Zr Nb
Hf Hf Zr Nb 0 2 + + o 0 1 o o o 0 3 + + - 1 3 + + o 2 3 o o - 3 3 + o o 3 3 o + o 