data_[Na4Lu4Zn4S12]
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
  Zn  1.6500  1.3500  0.8800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.1021]
_cell_length_b [3.8963]
_cell_length_c [11.4471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaLuZnS3]
_chemical_formula_sum '[Na4 Lu4 Zn4 S12]'
_cell_volume [495.1730]
_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  0.1543  0.2500  0.0039  1
  Lu  Lu1  4  0.0288  0.2500  0.6765  1
  Zn  Zn2  4  0.2450  0.2500  0.2907  1
  S  S3  4  0.0528  0.7500  0.8419  1
  S  S4  4  0.0962  0.2500  0.4311  1
  S  S5  4  0.2253  0.7500  0.1755  1
]