data_[Li4Si12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.5120]
_cell_length_b [10.7565]
_cell_length_c [4.5284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiSi3]
_chemical_formula_sum '[Li4 Si12]'
_cell_volume [268.4879]
_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  0.0000  0.4191  0.7500  1
  Si  Si1  8  0.2155  0.2911  0.2500  1
  Si  Si2  4  0.0000  0.0411  0.7500  1
]