data_[Na4Lu4Fe4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Lu  1.2700  1.7500  1.0010
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.2158]
_cell_length_b [3.7998]
_cell_length_c [10.4638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaLuFeS3]
_chemical_formula_sum '[Na4 Lu4 Fe4 S12]'
_cell_volume [525.4626]
_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  0.2329  0.7500  0.0557  1
  Lu  Lu1  4  0.0136  0.7500  0.3435  1
  Fe  Fe2  4  0.0091  0.2500  0.0842  1
  S  S3  4  0.0936  0.2500  0.8872  1
  S  S4  4  0.1079  0.7500  0.5659  1
  S  S5  4  0.1300  0.2500  0.2391  1
]