data_LiMg2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.63
_cell_angle_alpha   98.81
_cell_angle_beta   98.81
_cell_angle_gamma   33.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Sc
_chemical_formula_sum   'Li1 Mg2 Sc1'
_cell_volume   89.75
_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  0.93  0.0  0.21  1.0
  Mg  Mg2  1  0.5  0.0  0.34  1.0
  Sc  Sc3  1  0.71  0.0  0.78  1.0

data_LiMg2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.4
_cell_length_c   5.63
_cell_angle_alpha   98.81
_cell_angle_beta   90.0
_cell_angle_gamma   106.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Sc
_chemical_formula_sum   'Li1 Mg2 Sc1'
_cell_volume   89.75
_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  0.07  0.79  1.0
  Mg  Mg2  1  0.0  0.5  0.66  1.0
  Sc  Sc3  1  0.0  0.29  0.22  1.0

Li Mg Mg Sc