data_Hf2ZrMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   4.38
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   105.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZrMn
_chemical_formula_sum   'Hf2 Zr1 Mn1'
_cell_volume   77.53
_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  0.01  0.0  0.04  1.0
  Hf  Hf1  1  0.7  0.19  0.52  1.0
  Zr  Zr3  1  0.93  0.19  0.04  1.0
  Mn  Mn2  1  0.82  0.0  0.76  1.0

data_Hf2ZrMn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.38
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   105.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZrMn
_chemical_formula_sum   'Hf2 Zr1 Mn1'
_cell_volume   77.53
_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  0.01  0.0  0.04  1.0
  Hf  Hf1  1  0.7  0.19  0.52  1.0
  Zr  Zr2  1  0.93  0.19  0.04  1.0
  Mn  Mn3  1  0.82  0.0  0.76  1.0

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