data_[Bi2As6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P2_1/m]
_cell_length_a [11.4836]
_cell_length_b [3.7271]
_cell_length_c [11.9161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9842]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Bi(AsS2)3]
_chemical_formula_sum '[Bi2 As6 S12]'
_cell_volume [482.2739]
_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
[
  Bi  Bi0  2  0.3224  0.7500  0.9880  1
  As  As1  2  0.1065  0.2500  0.1343  1
  As  As2  2  0.1408  0.7500  0.5613  1
  As  As3  2  0.4157  0.2500  0.6823  1
  S  S4  2  0.0815  0.2500  0.4189  1
  S  S5  2  0.1027  0.2500  0.9430  1
  S  S6  2  0.2459  0.2500  0.7390  1
  S  S7  2  0.2531  0.7500  0.1944  1
  S  S8  2  0.3551  0.7500  0.5413  1
  S  S9  2  0.4773  0.2500  0.1192  1
]