data_BaHf2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   3.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Mn
_chemical_formula_sum   'Ba1 Hf2 Mn1'
_cell_volume   87.98
_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
  Ba  Ba0  1  0.18  0.0  0.0  1.0
  Hf  Hf1  1  0.59  0.06  0.78  1.0
  Hf  Hf2  1  0.59  0.94  0.78  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0

data_BaHf2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   101.4
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Mn
_chemical_formula_sum   'Ba1 Hf2 Mn1'
_cell_volume   87.98
_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
  Ba  Ba0  1  0.0  0.18  0.0  1.0
  Hf  Hf1  1  0.78  0.59  0.06  1.0
  Hf  Hf2  1  0.78  0.59  0.94  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0

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