data_[Sc12Bi2As4S6]
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
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.8527]
_cell_length_b [3.8332]
_cell_length_c [7.7734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5648]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6BiAs2S3]
_chemical_formula_sum '[Sc12 Bi2 As4 S6]'
_cell_volume [488.1527]
_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  4  0.0006  0.0000  0.7204  1.0
  Sc  Sc1  4  0.1683  0.5000  0.5832  1.0
  Sc  Sc2  4  0.1777  0.5000  0.0894  1.0
  Bi  Bi3  2  0.0000  0.5000  0.0000  1.0
  As  As4  4  0.1664  0.0000  0.3322  1.0
  S  S5  4  0.1644  0.0000  0.8308  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]