data_[Na4Gd4Ni4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [Pnma]
_cell_length_a [11.1410]
_cell_length_b [4.0944]
_cell_length_c [11.9621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaGdNiSe3]
_chemical_formula_sum '[Na4 Gd4 Ni4 Se12]'
_cell_volume [545.6546]
_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
[
  Na  Na0  4  0.1825  0.7500  0.0044  1
  Gd  Gd1  4  0.0155  0.7500  0.3140  1
  Ni  Ni2  4  0.2494  0.2500  0.2160  1
  Se  Se3  4  0.0511  0.2500  0.1459  1
  Se  Se4  4  0.1122  0.7500  0.5618  1
  Se  Se5  4  0.2196  0.2500  0.8069  1
]