data_HfMn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   137.76
_cell_angle_beta   130.11
_cell_angle_gamma   67.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMn2Ni
_chemical_formula_sum   'Hf1 Mn2 Ni1'
_cell_volume   55.78
_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  0.02  0.02  1.0
  Mn  Mn1  1  0.0  0.0  0.1  1.0
  Mn  Mn2  1  0.73  0.0  0.91  1.0
  Ni  Ni3  1  0.0  0.0  0.95  1.0

data_HfMn2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   4.04
_cell_length_c   4.8
_cell_angle_alpha   114.94
_cell_angle_beta   111.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMn2Ni
_chemical_formula_sum   'Hf1 Mn2 Ni1'
_cell_volume   55.78
_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  0.98  1.0  1.0  1.0
  Mn  Mn1  1  0.0  0.1  0.1  1.0
  Mn  Mn2  1  0.0  0.91  0.18  1.0
  Ni  Ni3  1  0.0  0.95  0.95  1.0

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