data_HfMn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   131.82
_cell_angle_beta   131.82
_cell_angle_gamma   70.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMn3
_chemical_formula_sum   'Hf1 Mn3'
_cell_volume   56.48
_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  0.84  1.0
  Mn  Mn1  1  0.92  0.0  0.92  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.0  0.92  0.92  1.0

data_HfMn3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   4.7
_cell_angle_alpha   90.0
_cell_angle_beta   125.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfMn3
_chemical_formula_sum   'Hf2 Mn6'
_cell_volume   112.96
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.84  1.0
  Mn  Mn1  4  0.04  0.04  0.0  1.0
  Mn  Mn2  2  0.0  0.0  0.0  1.0

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