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 [15.8816]
_cell_length_b [3.8513]
_cell_length_c [10.3600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Cu4S3]
_chemical_formula_sum '[Na8 Cu16 S12]'
_cell_volume [602.8277]
_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  0.1667  0.5000  0.8388  1
  Na  Na1  4  0.1885  0.0000  0.3455  1
  Cu  Cu2  4  0.0117  0.0000  0.8793  1
  Cu  Cu3  4  0.0221  0.0000  0.6319  1
  Cu  Cu4  4  0.0906  0.5000  0.5110  1
  Cu  Cu5  4  0.0923  0.5000  0.0918  1
  S  S6  4  0.0332  0.5000  0.2752  1
  S  S7  4  0.1481  0.0000  0.0386  1
  S  S8  4  0.1650  0.0000  0.6165  1
]