data_[Sc6Bi3S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7470]
_cell_length_b [3.7470]
_cell_length_c [21.5556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sc2BiS]
_chemical_formula_sum '[Sc6 Bi3 S3]'
_cell_volume [262.0978]
_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
[
  Sc  Sc0  3  0.0000  0.0000  0.7320  1.0
  Sc  Sc1  3  0.0000  0.0000  0.9350  1.0
  Bi  Bi2  3  0.0000  0.0000  0.5011  1.0
  S  S3  3  0.0000  0.0000  0.3319  1.0
]