data_[Na4Sc4Cu4S12]
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 [Cmcm]
_cell_length_a [3.6682]
_cell_length_b [13.1496]
_cell_length_c [9.8242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaScCuS3]
_chemical_formula_sum '[Na4 Sc4 Cu4 S12]'
_cell_volume [473.8691]
_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  0.2453  0.7500  1.0
  Sc  Sc1  4  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  4  0.0000  0.4741  0.2500  1.0
  S  S3  8  0.0000  0.3710  0.0655  1.0
  S  S4  4  0.0000  0.0802  0.2500  1.0
]