data_[Li1Gd1Fe4]
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
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.9752]
_cell_length_b [3.9752]
_cell_length_c [6.2585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [LiGdFe4]
_chemical_formula_sum '[Li1 Gd1 Fe4]'
_cell_volume [85.6499]
_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  1  0.0000  0.0000  0.5000  1
  Gd  Gd1  1  0.0000  0.0000  0.0000  1
  Fe  Fe2  4  0.3333  0.6667  0.6689  1
]