data_Mg2ScRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   145.37
_cell_angle_beta   133.12
_cell_angle_gamma   59.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScRu
_chemical_formula_sum   'Mg2 Sc1 Ru1'
_cell_volume   74.29
_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  0.25  0.18  1.0
  Mg  Mg1  1  0.68  0.0  0.73  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.0  0.91  1.0

data_Mg2ScRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.5
_cell_length_c   5.65
_cell_angle_alpha   113.44
_cell_angle_beta   107.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScRu
_chemical_formula_sum   'Mg2 Sc1 Ru1'
_cell_volume   74.29
_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  0.73  0.05  1.0
  Mg  Mg1  1  0.75  0.93  0.93  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.91  0.91  1.0

Mg Mg Sc Ru