data_HfZrMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   140.45
_cell_angle_beta   140.45
_cell_angle_gamma   57.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrMn2
_chemical_formula_sum   'Hf1 Zr1 Mn2'
_cell_volume   65.51
_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  0.85  0.4  1.0
  Zr  Zr3  1  0.0  0.0  0.8  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.85  0.0  0.4  1.0

data_HfZrMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   5.46
_cell_angle_alpha   109.77
_cell_angle_beta   109.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrMn2
_chemical_formula_sum   'Hf1 Zr1 Mn2'
_cell_volume   65.51
_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  0.45  0.85  0.45  1.0
  Zr  Zr1  1  0.2  0.0  0.2  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.6  0.0  0.45  1.0

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