data_MgSc2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   140.65
_cell_angle_beta   124.7
_cell_angle_gamma   69.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Ru
_chemical_formula_sum   'Mg1 Sc2 Ru1'
_cell_volume   79.18
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.81  0.0  0.55  1.0
  Sc  Sc3  1  0.0  0.49  0.84  1.0
  Ru  Ru1  1  0.0  0.0  0.4  1.0

data_MgSc2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.98
_cell_length_c   5.37
_cell_angle_alpha   117.65
_cell_angle_beta   109.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Ru
_chemical_formula_sum   'Mg1 Sc2 Ru1'
_cell_volume   79.18
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.55  0.75  1.0
  Sc  Sc2  1  0.51  0.35  0.35  1.0
  Ru  Ru3  1  0.0  0.4  0.4  1.0

Mg Sc Sc Ru