data_Sn3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   5.34
_cell_angle_alpha   113.86
_cell_angle_beta   113.86
_cell_angle_gamma   34.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn3Se
_chemical_formula_sum   'Sn3 Se1'
_cell_volume   105.3
_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  Sn1  1  0.74  0.0  0.42  1.0
  Sn  Sn2  1  0.03  0.0  0.08  1.0
  Sn  Sn3  1  0.46  0.0  0.75  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_Sn3Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   5.34
_cell_length_c   6.16
_cell_angle_alpha   113.86
_cell_angle_beta   107.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn3Se
_chemical_formula_sum   'Sn3 Se1'
_cell_volume   105.3
_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  0.08  0.03  1.0
  Sn  Sn1  1  0.0  0.42  0.74  1.0
  Sn  Sn2  1  0.0  0.75  0.46  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Sn Sn Sn Se