data_Zn2SnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2SnSe
_chemical_formula_sum   'Zn2 Sn1 Se1'
_cell_volume   89.7
_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
  Zn  Zn2  1  0.0  0.0  0.27  1.0
  Zn  Zn3  1  0.77  0.77  0.87  1.0
  Sn  Sn1  1  0.77  0.77  0.85  1.0
  Se  Se0  1  0.0  0.0  0.78  1.0

data_Zn2SnSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zn2SnSe
_chemical_formula_sum   'Zn4 Sn2 Se2'
_cell_volume   179.4
_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'
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
  Zn  Zn0  2  0.0  0.0  0.27  1.0
  Zn  Zn1  2  0.27  0.5  0.87  1.0
  Sn  Sn2  2  0.27  0.5  0.85  1.0
  Se  Se3  2  0.0  0.0  0.78  1.0

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