data_LiSc2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   6.54
_cell_angle_alpha   95.83
_cell_angle_beta   95.83
_cell_angle_gamma   44.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Ru
_chemical_formula_sum   'Li1 Sc2 Ru1'
_cell_volume   80.13
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.74  0.0  0.9  1.0
  Sc  Sc3  1  0.35  0.0  0.6  1.0
  Ru  Ru1  1  0.54  0.0  0.25  1.0

data_LiSc2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.21
_cell_length_c   6.54
_cell_angle_alpha   95.83
_cell_angle_beta   90.0
_cell_angle_gamma   112.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Ru
_chemical_formula_sum   'Li1 Sc2 Ru1'
_cell_volume   80.13
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.26  0.1  1.0
  Sc  Sc2  1  0.0  0.65  0.4  1.0
  Ru  Ru3  1  0.0  0.46  0.75  1.0

Li Sc Sc Ru