data_[Sb6As2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.7909]
_cell_length_b [11.0278]
_cell_length_c [12.3387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Sb3AsS6]
_chemical_formula_sum '[Sb6 As2 S12]'
_cell_volume [515.8169]
_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
[
  Sb  Sb0  2  0.0000  0.2748  0.3606  1.0
  Sb  Sb1  2  0.5000  0.2155  0.6379  1.0
  Sb  Sb2  2  0.5000  0.4143  0.9584  1.0
  As  As3  2  0.0000  0.0731  0.0514  1.0
  S  S4  2  0.0000  0.0531  0.7001  1.0
  S  S5  2  0.0000  0.2985  0.8686  1.0
  S  S6  2  0.0000  0.3712  0.5431  1.0
  S  S7  2  0.5000  0.1129  0.4593  1.0
  S  S8  2  0.5000  0.1893  0.1193  1.0
  S  S9  2  0.5000  0.4334  0.3012  1.0
]