data_[Na12Cu2S8]
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 [Imm2]
_cell_length_a [3.7957]
_cell_length_b [15.1295]
_cell_length_c [8.1445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Na6CuS4]
_chemical_formula_sum '[Na12 Cu2 S8]'
_cell_volume [467.7145]
_cell_formula_units_Z [2]
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  0.1054  0.7089  1.0
  Na  Na1  4  0.0000  0.3158  0.9126  1.0
  Na  Na2  4  0.0000  0.3566  0.5484  1.0
  Cu  Cu3  2  0.0000  0.0000  0.2781  1.0
  S  S4  4  0.0000  0.2634  0.2287  1.0
  S  S5  2  0.0000  0.0000  0.0056  1.0
  S  S6  2  0.0000  0.5000  0.9379  1.0
]