data_[Sc4Cu4Sn4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.7201]
_cell_length_b [3.7458]
_cell_length_c [7.7937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6436]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScCuSnS3]
_chemical_formula_sum '[Sc4 Cu4 Sn4 S12]'
_cell_volume [476.2799]
_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
[
  Sc  Sc0  4  0.1631  0.0000  0.0810  1
  Cu  Cu1  4  0.0351  0.5000  0.2052  1
  Sn  Sn2  4  0.1312  0.0000  0.5709  1
  S  S3  4  0.1756  0.5000  0.3106  1
  S  S4  4  0.1764  0.5000  0.8593  1
  S  S5  2  0.0000  0.0000  0.0000  1
  S  S6  2  0.0000  0.5000  0.5000  1
]