data_BaHfFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   7.32
_cell_angle_alpha   103.78
_cell_angle_beta   103.78
_cell_angle_gamma   58.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfFe2
_chemical_formula_sum   'Ba1 Hf1 Fe2'
_cell_volume   95.32
_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  0.6  0.0  0.31  1.0
  Hf  Hf3  1  0.6  0.0  0.54  1.0
  Fe  Fe1  1  0.9  0.0  0.87  1.0
  Fe  Fe2  1  0.32  0.0  0.88  1.0

data_BaHfFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.99
_cell_length_c   7.32
_cell_angle_alpha   103.78
_cell_angle_beta   90.0
_cell_angle_gamma   119.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfFe2
_chemical_formula_sum   'Ba1 Hf1 Fe2'
_cell_volume   95.32
_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  0.4  0.69  1.0
  Hf  Hf1  1  0.0  0.4  0.46  1.0
  Fe  Fe2  1  0.0  0.1  0.13  1.0
  Fe  Fe3  1  0.0  0.68  0.12  1.0

Ba Hf Fe Fe
Ba Hf Fe Fe 0 1 o o o 2 3 + o o 