data_ScCoRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   145.68
_cell_angle_beta   127.72
_cell_angle_gamma   64.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCoRu2
_chemical_formula_sum   'Sc1 Co1 Ru2'
_cell_volume   59.16
_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
  Co  Co0  1  0.0  0.0  0.34  1.0
  Ru  Ru1  1  0.51  0.0  0.28  1.0
  Ru  Ru2  1  0.0  0.26  0.06  1.0

data_ScCoRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.51
_cell_length_c   5.12
_cell_angle_alpha   116.14
_cell_angle_beta   107.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCoRu2
_chemical_formula_sum   'Sc1 Co1 Ru2'
_cell_volume   59.16
_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
  Co  Co1  1  0.0  0.34  0.34  1.0
  Ru  Ru2  1  0.0  0.28  0.77  1.0
  Ru  Ru3  1  0.74  0.8  0.8  1.0

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