data_[Sc8Sb4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1745]
_cell_length_b [6.1418]
_cell_length_c [8.3359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc4Sb2S]
_chemical_formula_sum '[Sc8 Sb4 S2]'
_cell_volume [330.9316]
_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  0.4785  0.0035  0.2783  1
  Sc  Sc1  2  0.0796  0.7500  0.4054  1
  Sc  Sc2  2  0.2083  0.7500  0.8677  1
  Sb  Sb3  2  0.2134  0.2500  0.4196  1
  Sb  Sb4  2  0.3277  0.2500  0.9268  1
  S  S5  2  0.1717  0.7500  0.1445  1
]