data_[Li4Mg12Sc4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7463]
_cell_length_b [3.2178]
_cell_length_c [12.0029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8349]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiMg3Sc]
_chemical_formula_sum '[Li4 Mg12 Sc4]'
_cell_volume [453.1158]
_cell_formula_units_Z [4]
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  4  0.1651  0.5000  0.4257  1.0
  Mg  Mg1  4  0.0356  0.5000  0.1866  1.0
  Mg  Mg2  4  0.0653  0.0000  0.6149  1.0
  Mg  Mg3  4  0.2361  0.5000  0.7748  1.0
  Sc  Sc4  4  0.1341  0.0000  0.9800  1.0
]