data_Sc3Ru4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.01
_cell_length_b   12.01
_cell_length_c   12.01
_cell_angle_alpha   164.76
_cell_angle_beta   164.76
_cell_angle_gamma   21.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Ru4
_chemical_formula_sum   'Sc3 Ru4'
_cell_volume   119.81
_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  Sc4  1  0.0  0.0  0.0  1.0
  Sc  Sc5  1  0.0  0.0  0.15  1.0
  Sc  Sc6  1  0.0  0.0  0.45  1.0
  Ru  Ru0  1  0.0  0.0  0.16  1.0
  Ru  Ru1  1  0.0  0.0  0.23  1.0
  Ru  Ru2  1  0.0  0.0  0.37  1.0
  Ru  Ru3  1  0.0  0.0  0.44  1.0

data_Sc3Ru4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   12.01
_cell_angle_alpha   90.0
_cell_angle_beta   100.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc3Ru4
_chemical_formula_sum   'Sc6 Ru8'
_cell_volume   239.61
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  0.15  0.0  0.15  1.0
  Sc  Sc2  2  0.45  0.0  0.45  1.0
  Ru  Ru3  2  0.16  0.0  0.16  1.0
  Ru  Ru4  2  0.23  0.0  0.23  1.0
  Ru  Ru5  2  0.37  0.0  0.37  1.0
  Ru  Ru6  2  0.44  0.0  0.44  1.0

Sc Sc Sc Ru Ru Ru Ru