data_FeRuW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.67
_cell_angle_alpha   100.33
_cell_angle_beta   100.33
_cell_angle_gamma   34.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRuW2
_chemical_formula_sum   'Fe1 Ru1 W2'
_cell_volume   57.52
_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  Fe0  1  0.02  0.0  0.4  1.0
  Ru  Ru1  1  0.7  0.0  0.1  1.0
  W  W2  1  0.04  0.0  0.11  1.0
  W  W3  1  0.5  0.0  0.27  1.0

data_FeRuW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.67
_cell_length_c   4.73
_cell_angle_alpha   100.33
_cell_angle_beta   107.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRuW2
_chemical_formula_sum   'Fe1 Ru1 W2'
_cell_volume   57.52
_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  Fe0  1  0.0  0.4  0.02  1.0
  Ru  Ru1  1  0.0  0.1  0.7  1.0
  W  W2  1  0.0  0.11  0.04  1.0
  W  W3  1  0.0  0.27  0.5  1.0

Fe Ru W W
Fe Ru W W 0 2 o o o 1 3 o o o 1 2 + o o 