data_[Li12Gd3P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Gd  1.2000  1.8000  1.0750
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1129]
_cell_length_b [4.1129]
_cell_length_c [22.5550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4GdP2]
_chemical_formula_sum '[Li12 Gd3 P6]'
_cell_volume [330.4154]
_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  6  0.0000  0.0000  0.1402  1.0
  Li  Li1  6  0.0000  0.0000  0.4285  1.0
  Gd  Gd2  3  0.0000  0.0000  0.0000  1.0
  P  P3  6  0.0000  0.0000  0.2539  1.0
]