data_FeCuW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99
_cell_length_b   8.99
_cell_length_c   8.99
_cell_angle_alpha   17.37
_cell_angle_beta   17.37
_cell_angle_gamma   17.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCuW2
_chemical_formula_sum   'Fe1 Cu1 W2'
_cell_volume   56.52
_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
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.28  1.0
  W  W2  1  0.0  0.0  0.73  1.0
  W  W3  1  0.0  0.0  0.83  1.0

data_FeCuW2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.7
_cell_length_b   2.71
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   100.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeCuW2
_chemical_formula_sum   'Fe2 Cu2 W4'
_cell_volume   113.03
_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
  Fe  Fe0  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  0.0  0.0  0.72  1.0
  W  W2  2  0.0  0.0  0.17  1.0
  W  W3  2  0.0  0.0  0.27  1.0

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