data_SbSI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   6.13
_cell_length_c   28.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbSI
_chemical_formula_sum   'Sb2 S2 I2'
_cell_volume   654.47
_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  1  0.25  0.85  0.08  1.0
  Sb  Sb1  1  0.75  0.35  0.21  1.0
  S  S2  1  0.75  0.85  0.02  1.0
  S  S3  1  0.25  0.35  0.27  1.0
  I  I4  1  0.25  0.35  0.1  1.0
  I  I5  1  0.75  0.85  0.19  1.0

Sb Sb S S I I 0 2 - o o 0 2 o o o 0 4 o + o 0 4 o o o 0 5 o o o 0 5 - o o 1 3 o o o 1 3 + o o 1 4 + o o 1 4 o o o 1 5 o o o 1 5 o - o 4 4 + o o 5 5 + o o 
data_SbSI
_symmetry_space_group_name_H-M   Pmmn
_cell_length_a   3.8
_cell_length_b   6.13
_cell_length_c   28.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   59
_chemical_formula_structural   SbSI
_chemical_formula_sum   'Sb2 S2 I2'
_cell_volume   654.47
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  'x+1/2, -y+1/2, -z'
  4  '-x+1/2, y+1/2, -z'
  5  '-x+1/2, -y+1/2, -z'
  6  'x+1/2, y+1/2, -z'
  7  '-x, y, z'
  8  '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  0.0  0.5  0.94  1.0
  S  S1  2  0.0  0.0  0.12  1.0
  I  I2  2  0.0  0.0  0.95  1.0
