data_HfZr2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   4.69
_cell_length_c   4.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Mn
_chemical_formula_sum   'Hf1 Zr2 Mn1'
_cell_volume   76.93
_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  0.7  0.34  0.0  1.0
  Zr  Zr2  1  0.0  0.34  0.41  1.0
  Zr  Zr3  1  0.7  0.0  0.41  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0

data_HfZr2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.69
_cell_length_c   4.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Mn
_chemical_formula_sum   'Hf1 Zr2 Mn1'
_cell_volume   76.93
_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  0.7  0.34  -0.0  1.0
  Zr  Zr1  1  -0.0  0.34  0.41  1.0
  Zr  Zr2  1  0.7  0.0  0.41  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0

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