data_Sc2CdRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   128.98
_cell_angle_beta   121.04
_cell_angle_gamma   81.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CdRu
_chemical_formula_sum   'Sc2 Cd1 Ru1'
_cell_volume   75.8
_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  Sc2  1  0.11  0.0  0.7  1.0
  Sc  Sc3  1  0.0  0.42  0.01  1.0
  Cd  Cd0  1  0.0  0.0  0.71  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0

data_Sc2CdRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   4.83
_cell_length_c   4.91
_cell_angle_alpha   119.48
_cell_angle_beta   115.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CdRu
_chemical_formula_sum   'Sc2 Cd1 Ru1'
_cell_volume   75.8
_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  0.7  0.59  1.0
  Sc  Sc1  1  0.58  0.59  0.59  1.0
  Cd  Cd2  1  0.0  0.71  0.71  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

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