data_[Na8Cu16S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.1238]
_cell_length_b [3.8148]
_cell_length_c [10.2646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Cu4S3]
_chemical_formula_sum '[Na8 Cu16 S12]'
_cell_volume [600.4122]
_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  0.1685  0.0000  0.8418  1.0
  Na  Na1  4  0.1870  0.5000  0.3425  1.0
  Cu  Cu2  4  0.0176  0.5000  0.8831  1.0
  Cu  Cu3  4  0.0261  0.5000  0.6333  1.0
  Cu  Cu4  4  0.0868  0.0000  0.0873  1.0
  Cu  Cu5  4  0.0906  0.0000  0.5067  1.0
  S  S6  4  0.0273  0.0000  0.2710  1.0
  S  S7  4  0.1503  0.5000  0.0463  1.0
  S  S8  4  0.1645  0.5000  0.6129  1.0
]