data_BaScRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   7.0
_cell_angle_alpha   107.96
_cell_angle_beta   107.96
_cell_angle_gamma   58.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScRu2
_chemical_formula_sum   'Ba1 Sc1 Ru2'
_cell_volume   107.65
_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
  Ba  Ba0  1  0.15  0.0  0.25  1.0
  Sc  Sc3  1  0.56  0.0  0.32  1.0
  Ru  Ru1  1  0.94  0.0  0.12  1.0
  Ru  Ru2  1  0.17  0.0  0.14  1.0

data_BaScRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   4.4
_cell_length_c   7.0
_cell_angle_alpha   107.96
_cell_angle_beta   90.0
_cell_angle_gamma   119.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScRu2
_chemical_formula_sum   'Ba1 Sc1 Ru2'
_cell_volume   107.65
_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
  Ba  Ba0  1  0.0  0.85  0.75  1.0
  Sc  Sc1  1  0.0  0.44  0.68  1.0
  Ru  Ru2  1  0.0  0.06  0.88  1.0
  Ru  Ru3  1  0.0  0.83  0.86  1.0

Ba Sc Ru Ru