data_BiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.97
_cell_length_b   4.08
_cell_length_c   23.03
_cell_angle_alpha   90.0
_cell_angle_beta   95.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiS2
_chemical_formula_sum   'Bi4 S8'
_cell_volume   1400.3
_cell_formula_units_Z   4
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  1  0.64  0.0  0.48  1.0
  Bi  Bi1  1  0.86  0.5  0.52  1.0
  Bi  Bi2  1  0.36  0.0  0.52  1.0
  Bi  Bi3  1  0.14  0.5  0.48  1.0
  S  S4  1  0.76  0.0  0.57  1.0
  S  S5  1  0.74  0.5  0.43  1.0
  S  S6  1  0.55  0.5  0.54  1.0
  S  S7  1  0.45  0.5  0.46  1.0
  S  S8  1  0.95  0.0  0.46  1.0
  S  S9  1  0.26  0.5  0.57  1.0
  S  S10  1  0.24  0.0  0.43  1.0
  S  S11  1  0.05  0.0  0.54  1.0

Bi Bi S S S S 0 4 o o o 0 4 - o o 0 3 o o o 0 3 - o o 0 2 o o o 1 2 + o o 1 2 o o o 1 3 o o o 1 5 + o o 1 5 o o o 4 5 + + o 
data_BiS2
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   14.97
_cell_length_b   4.08
_cell_length_c   23.03
_cell_angle_alpha   90.0
_cell_angle_beta   95.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   BiS2
_chemical_formula_sum   'Bi4 S8'
_cell_volume   1400.3
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  4  0.14  0.5  0.48  1.0
  S  S1  4  0.05  0.0  0.54  1.0
  S  S2  4  0.24  0.0  0.43  1.0
