data_HfCuW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCuW2
_chemical_formula_sum   'Hf1 Cu1 W2'
_cell_volume   65.82
_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  Hf1  1  0.0  0.0  1.0  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  W  W2  1  0.66  0.66  0.73  1.0
  W  W3  1  0.66  0.66  0.27  1.0

data_HfCuW2
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   6.0
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   HfCuW2
_chemical_formula_sum   'Hf2 Cu2 W4'
_cell_volume   131.65
_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, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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  0.5  0.0  0.0  1.0
  Cu  Cu1  2  0.5  0.0  0.0  1.0
  W  W2  4  0.23  0.0  0.66  1.0

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