data_[Li6Nd1Si2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Nd  1.1400  1.8500  1.2765
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2286]
_cell_length_b [4.2286]
_cell_length_c [9.5100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Li6NdSi2]
_chemical_formula_sum '[Li6 Nd1 Si2]'
_cell_volume [170.0528]
_cell_formula_units_Z [1]
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  0.5000  0.2811  1.0
  Li  Li1  1  0.0000  0.0000  0.5000  1.0
  Li  Li2  1  0.5000  0.5000  0.5000  1.0
  Nd  Nd3  1  0.0000  0.0000  0.0000  1.0
  Si  Si4  2  0.5000  0.5000  0.1218  1.0
]