data_Sc2RuW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   2.95
_cell_angle_alpha   101.29
_cell_angle_beta   101.29
_cell_angle_gamma   113.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2RuW
_chemical_formula_sum   'Sc2 Ru1 W1'
_cell_volume   69.64
_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
  Sc  Sc1  1  0.9  0.21  0.38  1.0
  Sc  Sc2  1  0.9  0.79  0.38  1.0
  Ru  Ru0  1  0.0  0.0  0.0  1.0
  W  W3  1  0.87  0.0  0.0  1.0

data_Sc2RuW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   113.96
_cell_angle_beta   101.29
_cell_angle_gamma   101.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2RuW
_chemical_formula_sum   'Sc2 Ru1 W1'
_cell_volume   69.64
_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
  Sc  Sc0  1  0.38  0.9  0.21  1.0
  Sc  Sc1  1  0.38  0.9  0.79  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.87  0.0  1.0

Sc Sc Ru W
Sc Sc Ru W 0 3 o o o 1 3 o + o 1 3 o + + 1 2 + + o 1 2 + + + 2 3 - o o 