data_ZrPdW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   2.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPdW2
_chemical_formula_sum   'Zr1 Pd1 W2'
_cell_volume   69.39
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Pd  Pd0  1  0.78  0.0  0.0  1.0
  W  W1  1  0.39  0.72  0.37  1.0
  W  W2  1  0.39  0.28  0.37  1.0

data_ZrPdW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   117.36
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPdW2
_chemical_formula_sum   'Zr1 Pd1 W2'
_cell_volume   69.39
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.78  0.0  1.0
  W  W2  1  0.37  0.39  0.72  1.0
  W  W3  1  0.37  0.39  0.28  1.0

Zr Pd W W
Zr Pd W W 0 1 - o o 0 3 o o o 0 3 o o - 1 2 o - o 1 2 o - - 2 3 o o o 2 2 o o + 3 3 o o + 