data_ZrPdW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   4.71
_cell_angle_alpha   104.2
_cell_angle_beta   104.2
_cell_angle_gamma   33.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPdW2
_chemical_formula_sum   'Zr1 Pd1 W2'
_cell_volume   69.74
_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  0.48  0.0  0.28  1.0
  W  W1  1  0.42  0.0  0.2  1.0
  W  W2  1  0.54  0.0  0.36  1.0

data_ZrPdW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.71
_cell_length_c   5.3
_cell_angle_alpha   104.2
_cell_angle_beta   106.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPdW2
_chemical_formula_sum   'Zr1 Pd1 W2'
_cell_volume   69.74
_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  0.28  0.48  1.0
  W  W2  1  0.0  0.2  0.42  1.0
  W  W3  1  0.0  0.36  0.54  1.0

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