data_LiMg2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   144.42
_cell_angle_beta   127.87
_cell_angle_gamma   64.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Sc
_chemical_formula_sum   'Li1 Mg2 Sc1'
_cell_volume   87.47
_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
  Mg  Mg1  1  0.0  0.54  0.65  1.0
  Mg  Mg2  1  0.76  0.0  0.23  1.0
  Sc  Sc3  1  0.0  0.0  0.88  1.0

data_LiMg2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   5.08
_cell_length_c   5.78
_cell_angle_alpha   116.06
_cell_angle_beta   107.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Sc
_chemical_formula_sum   'Li1 Mg2 Sc1'
_cell_volume   87.47
_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
  Mg  Mg1  1  0.35  0.89  0.89  1.0
  Mg  Mg2  1  0.53  0.77  0.53  1.0
  Sc  Sc3  1  0.12  0.12  0.12  1.0

Li Mg Mg Sc
Li Mg Mg Sc 0 3 o o - 0 1 o - - 0 2 - o o 1 3 o + o 1 2 - o o 