data_[Na4Sc2Cu4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sc  1.3600  1.6000  0.8850
  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 [13.8502]
_cell_length_b [3.6881]
_cell_length_c [7.1270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Sc(CuS2)2]
_chemical_formula_sum '[Na4 Sc2 Cu4 S8]'
_cell_volume [338.6232]
_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  0.1285  0.0000  0.5540  1.0
  Sc  Sc1  2  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  4  0.1801  0.5000  0.9883  1.0
  S  S3  4  0.0128  0.5000  0.7552  1.0
  S  S4  4  0.2059  0.0000  0.1981  1.0
]