data_ScCuRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   145.27
_cell_angle_beta   127.59
_cell_angle_gamma   64.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuRu2
_chemical_formula_sum   'Sc1 Cu1 Ru2'
_cell_volume   60.2
_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  Sc3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.34  1.0
  Ru  Ru1  1  0.53  0.0  0.2  1.0
  Ru  Ru2  1  0.0  0.26  0.14  1.0

data_ScCuRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.53
_cell_length_c   5.13
_cell_angle_alpha   116.2
_cell_angle_beta   107.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuRu2
_chemical_formula_sum   'Sc1 Cu1 Ru2'
_cell_volume   60.2
_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  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.34  0.34  1.0
  Ru  Ru2  1  0.0  0.2  0.66  1.0
  Ru  Ru3  1  0.74  0.88  0.88  1.0

Sc Cu Ru Ru