data_[Li36Mg18In3]
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-3]
_cell_length_a [10.6661]
_cell_length_b [10.6661]
_cell_length_c [12.2362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li12Mg6In]
_chemical_formula_sum '[Li36 Mg18 In3]'
_cell_volume [1205.5662]
_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  0.0399  0.1803  0.8114  1.0
  Li  Li1  18  0.0601  0.8563  0.4082  1.0
  Mg  Mg2  18  0.0248  0.4310  0.7090  1.0
  In  In3  3  0.0000  0.0000  0.0000  1.0
]