data_HfMn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   3.87
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   104.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMn3
_chemical_formula_sum   'Hf1 Mn3'
_cell_volume   55.59
_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  0.33  0.0  0.58  1.0
  Mn  Mn1  1  0.91  0.93  0.13  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.54  0.93  0.04  1.0

data_HfMn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   3.87
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   104.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMn3
_chemical_formula_sum   'Hf1 Mn3'
_cell_volume   55.59
_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  0.33  0.0  0.58  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.54  0.93  0.04  1.0
  Mn  Mn3  1  0.91  0.93  0.13  1.0

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