data_CaHf2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   8.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Ni
_chemical_formula_sum   'Ca1 Hf2 Ni1'
_cell_volume   89.05
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.2  0.0  0.89  1.0
  Hf  Hf2  1  0.2  0.0  0.03  1.0
  Ni  Ni3  1  0.0  0.0  0.46  1.0

data_CaHf2Ni
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   8.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaHf2Ni
_chemical_formula_sum   'Ca1 Hf2 Ni1'
_cell_volume   89.09
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.2  0.0  0.03  1.0
  Hf  Hf2  1  0.2  0.0  0.89  1.0
  Ni  Ni3  1  0.0  0.0  0.46  1.0

Ca Hf Hf Ni
Ca Hf Hf Ni 0 2 o o o 0 1 o o - 1 2 o o + 3 3 o + o 3 3 + o o 