data_HfTiMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   142.45
_cell_angle_beta   123.16
_cell_angle_gamma   70.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiMn2
_chemical_formula_sum   'Hf1 Ti1 Mn2'
_cell_volume   58.3
_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  0.0  0.99  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.32  0.05  1.0
  Mn  Mn2  1  0.57  0.0  0.94  1.0

data_HfTiMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.65
_cell_length_c   4.88
_cell_angle_alpha   118.42
_cell_angle_beta   108.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiMn2
_chemical_formula_sum   'Hf1 Ti1 Mn2'
_cell_volume   58.3
_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  0.01  0.01  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.63  0.06  0.63  1.0
  Mn  Mn3  1  0.95  0.27  0.27  1.0

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