data_HfNi2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNi2W
_chemical_formula_sum   'Hf1 Ni2 W1'
_cell_volume   58.69
_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
  Hf  Hf0  1  0.0  0.0  0.58  1.0
  Ni  Ni1  1  0.58  0.58  0.13  1.0
  Ni  Ni2  1  0.0  0.0  0.44  1.0
  W  W3  1  0.58  0.58  0.69  1.0

data_HfNi2W
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfNi2W
_chemical_formula_sum   'Hf2 Ni4 W2'
_cell_volume   117.38
_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
  Hf  Hf0  2  0.0  0.0  0.58  1.0
  Ni  Ni1  2  0.0  0.0  0.44  1.0
  Ni  Ni2  2  0.08  0.5  0.13  1.0
  W  W3  2  0.08  0.5  0.69  1.0

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