data_NaHfMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   128.0
_cell_angle_beta   128.0
_cell_angle_gamma   76.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfMn2
_chemical_formula_sum   'Na1 Hf1 Mn2'
_cell_volume   70.84
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.0  0.0  0.84  1.0
  Mn  Mn1  1  0.15  0.0  0.92  1.0
  Mn  Mn2  1  0.0  0.15  0.92  1.0

data_NaHfMn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   128.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaHfMn2
_chemical_formula_sum   'Na2 Hf2 Mn4'
_cell_volume   141.68
_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
  Na  Na0  2  0.0  0.0  0.0  1.0
  Hf  Hf1  2  0.0  0.0  0.84  1.0
  Mn  Mn2  4  0.43  0.43  0.77  1.0

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