data_[Li4Gd4Pb4Se12]
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
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7866]
_cell_length_b [4.1231]
_cell_length_c [8.7010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0174]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiGdPbSe3]
_chemical_formula_sum '[Li4 Gd4 Pb4 Se12]'
_cell_volume [619.0994]
_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  0.0021  0.5000  0.6975  1
  Gd  Gd1  4  0.1657  0.0000  0.5900  1
  Pb  Pb2  4  0.1329  0.0000  0.0648  1
  Se  Se3  4  0.1663  0.5000  0.3557  1
  Se  Se4  4  0.1752  0.5000  0.8227  1
  Se  Se5  2  0.0000  0.0000  0.5000  1
  Se  Se6  2  0.0000  0.5000  0.0000  1
]