data_SbSeI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88
_cell_length_b   7.35
_cell_length_c   29.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbSeI
_chemical_formula_sum   'Sb2 Se2 I2'
_cell_volume   831.64
_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  0.75  0.2  0.05  1.0
  Sb  Sb1  1  0.25  0.7  0.1  1.0
  Se  Se2  1  0.25  0.04  0.01  1.0
  Se  Se3  1  0.75  0.54  0.15  1.0
  I  I4  1  0.75  0.54  0.0  1.0
  I  I5  1  0.25  0.04  0.15  1.0

Sb Sb Se Se I I 0 2 o o o 0 2 + o o 0 4 o o o 1 3 - o o 1 3 o o o 1 5 o + o 
data_SbSeI
_symmetry_space_group_name_H-M   Pmn2_1
_cell_length_a   3.88
_cell_length_b   29.16
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   31
_chemical_formula_structural   SbSeI
_chemical_formula_sum   'Sb2 Se2 I2'
_cell_volume   831.64
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x+1/2, -y, z+1/2'
  3  '-x, y, z'
  4  'x+1/2, -y, z+1/2'
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  0.48  0.7  1.0
  Se  Se1  2  0.0  0.57  0.04  1.0
  I  I2  2  0.0  0.42  0.04  1.0

Sb Sb Se Se I I