data_[Li20Mg12In4]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5392]
_cell_length_b [6.6420]
_cell_length_c [12.8313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li5Mg3In]
_chemical_formula_sum '[Li20 Mg12 In4]'
_cell_volume [778.9968]
_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  8  0.1422  0.2586  0.6757  1
  Li  Li1  4  0.0000  0.3410  0.0000  1
  Li  Li2  4  0.0813  0.5000  0.2380  1
  Li  Li3  4  0.2129  0.5000  0.8780  1
  Mg  Mg4  4  0.1622  0.5000  0.4765  1
  Mg  Mg5  4  0.2121  0.0000  0.8829  1
  Mg  Mg6  2  0.0000  0.0000  0.0000  1
  Mg  Mg7  2  0.0000  0.0000  0.5000  1
  In  In8  4  0.0944  0.0000  0.2747  1
]