data_[Na4Zr4Ir4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Zr  1.3300  1.5500  0.8600
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5481]
_cell_length_b [14.0591]
_cell_length_c [9.6375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaZrIrS3]
_chemical_formula_sum '[Na4 Zr4 Ir4 S12]'
_cell_volume [480.7508]
_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  0.0000  0.2627  0.7500  1
  Zr  Zr1  4  0.0000  0.5000  0.0000  1
  Ir  Ir2  4  0.0000  0.0161  0.2500  1
  S  S3  8  0.0000  0.1311  0.0691  1
  S  S4  4  0.0000  0.4108  0.2500  1
]