data_[Li16Mg16Sb16]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [9.4698]
_cell_length_b [9.4905]
_cell_length_c [13.3035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [LiMgSb]
_chemical_formula_sum '[Li16 Mg16 Sb16]'
_cell_volume [1195.6265]
_cell_formula_units_Z [16]
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  16  0.0000  0.0000  0.3766  1.0
  Mg  Mg1  16  0.0000  0.0000  0.1266  1.0
  Sb  Sb2  16  0.0022  0.2500  0.2500  1.0
]