data_SnSb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.05
_cell_angle_alpha   108.31
_cell_angle_beta   108.31
_cell_angle_gamma   110.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnSb2Se
_chemical_formula_sum   'Sn1 Sb2 Se1'
_cell_volume   112.55
_cell_formula_units_Z   1
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  Sn3  1  0.04  0.0  0.0  1.0
  Sb  Sb0  1  0.12  0.8  0.11  1.0
  Sb  Sb1  1  0.12  0.2  0.11  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_SnSb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.05
_cell_length_b   5.34
_cell_length_c   5.35
_cell_angle_alpha   110.45
_cell_angle_beta   108.31
_cell_angle_gamma   108.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnSb2Se
_chemical_formula_sum   'Sn1 Sb2 Se1'
_cell_volume   112.55
_cell_formula_units_Z   1
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  0.0  0.0  0.04  1.0
  Sb  Sb1  1  0.31  0.2  0.32  1.0
  Sb  Sb2  1  0.91  0.8  0.92  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Sn Sb Sb Se
Sn Sb Sb Se 0 3 o o o 0 1 o - o 0 2 o o o 1 3 o + o 2 3 o o o 