data_Sc2SnRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   3.5
_cell_angle_alpha   91.13
_cell_angle_beta   91.13
_cell_angle_gamma   91.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2SnRu
_chemical_formula_sum   'Sc2 Sn1 Ru1'
_cell_volume   76.63
_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  Sc1  1  0.58  0.68  0.75  1.0
  Sc  Sc2  1  0.58  0.32  0.75  1.0
  Sn  Sn3  1  0.25  0.0  0.0  1.0
  Ru  Ru0  1  0.0  0.0  0.0  1.0

data_Sc2SnRu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.5
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   91.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc2SnRu
_chemical_formula_sum   'Sc2 Sn1 Ru1'
_cell_volume   76.69
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.75  0.32  0.58  1.0
  Sn  Sn1  1  -0.0  0.0  0.25  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

Sc Sc Sn Ru