data_[Sc2Bi2S4]
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 [P-1]
_cell_length_a [3.7896]
_cell_length_b [6.4187]
_cell_length_c [8.6885]
_cell_angle_alpha [104.0889]
_cell_angle_beta [90.0644]
_cell_angle_gamma [90.3442]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScBiS2]
_chemical_formula_sum '[Sc2 Bi2 S4]'
_cell_volume [204.9756]
_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
[
  Sc  Sc0  2  0.2516  0.2511  0.5047  1.0
  Bi  Bi1  2  0.2303  0.7911  0.9987  1.0
  S  S2  2  0.2473  0.8641  0.3301  1.0
  S  S3  2  0.2476  0.6449  0.6655  1.0
]