data_BaHf2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   146.82
_cell_angle_beta   132.55
_cell_angle_gamma   59.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Ni
_chemical_formula_sum   'Ba1 Hf2 Ni1'
_cell_volume   86.84
_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
  Ba  Ba0  1  0.0  0.0  0.23  1.0
  Hf  Hf1  1  0.72  0.0  0.54  1.0
  Hf  Hf2  1  0.0  0.42  0.69  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_BaHf2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   4.84
_cell_length_c   6.01
_cell_angle_alpha   113.72
_cell_angle_beta   106.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Ni
_chemical_formula_sum   'Ba1 Hf2 Ni1'
_cell_volume   86.84
_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
  Ba  Ba0  1  0.0  0.23  0.23  1.0
  Hf  Hf1  1  0.0  0.54  0.83  1.0
  Hf  Hf2  1  0.58  0.27  0.27  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

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