data_[Li4Gd4Ni4Se12]
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
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8604]
_cell_length_b [12.9449]
_cell_length_c [10.5197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiGdNiSe3]
_chemical_formula_sum '[Li4 Gd4 Ni4 Se12]'
_cell_volume [525.7025]
_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  0.2228  0.7500  1
  Gd  Gd1  4  0.0000  0.0000  0.0000  1
  Ni  Ni2  4  0.0000  0.4849  0.2500  1
  Se  Se3  8  0.0000  0.3540  0.0903  1
  Se  Se4  4  0.0000  0.0944  0.2500  1
]