data_SnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   4.41
_cell_length_c   25.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnSe
_chemical_formula_sum   'Sn2 Se2'
_cell_volume   485.86
_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
  Sn  Sn0  1  0.25  0.09  0.06  1.0
  Sn  Sn1  1  0.75  0.59  0.17  1.0
  Se  Se2  1  0.75  0.53  0.06  1.0
  Se  Se3  1  0.25  0.03  0.16  1.0

Sn Sn Se Se 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o o 
data_SnSe
_symmetry_space_group_name_H-M   Pmn2_1
_cell_length_a   4.27
_cell_length_b   25.79
_cell_length_c   4.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   31
_chemical_formula_structural   SnSe
_chemical_formula_sum   'Sn2 Se2'
_cell_volume   485.86
_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
  Sn  Sn0  2  0.0  0.56  0.09  1.0
  Se  Se1  2  0.0  0.45  0.03  1.0
