data_[Li18Mg36In3]
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 [R-3m]
_cell_length_a [11.7420]
_cell_length_b [11.7420]
_cell_length_c [10.7681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li6Mg12In]
_chemical_formula_sum '[Li18 Mg36 In3]'
_cell_volume [1285.7453]
_cell_formula_units_Z [3]
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  18  0.0000  0.2503  0.5000  1
  Mg  Mg1  18  0.0378  0.5189  0.6291  1
  Mg  Mg2  18  0.0893  0.1787  0.2451  1
  In  In3  3  0.0000  0.0000  0.0000  1
]