data_[Y3Sc12Cu3S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  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 [R3m]
_cell_length_a [7.5356]
_cell_length_b [7.5356]
_cell_length_c [18.8359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [YSc4CuS8]
_chemical_formula_sum '[Y3 Sc12 Cu3 S24]'
_cell_volume [926.2970]
_cell_formula_units_Z [3]
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
[
  Y  Y0  3  0.0000  0.0000  0.0030  1
  Sc  Sc1  9  0.1745  0.3491  0.8314  1
  Sc  Sc2  3  0.0000  0.0000  0.6277  1
  Cu  Cu3  3  0.0000  0.0000  0.3749  1
  S  S4  9  0.0029  0.5014  0.7552  1
  S  S5  9  0.1724  0.3448  0.5764  1
  S  S6  3  0.0000  0.0000  0.2460  1
  S  S7  3  0.0000  0.0000  0.7594  1
]