data_ZnBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   3.88
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   107.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBiSe2
_chemical_formula_sum   'Zn1 Bi1 Se2'
_cell_volume   100.68
_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  Zn3  1  0.37  0.0  0.09  1.0
  Bi  Bi0  1  0.18  0.94  0.49  1.0
  Se  Se1  1  0.97  0.0  0.16  1.0
  Se  Se2  1  0.78  0.94  0.76  1.0

data_ZnBiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   4.1
_cell_length_c   6.63
_cell_angle_alpha   107.19
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBiSe2
_chemical_formula_sum   'Zn1 Bi1 Se2'
_cell_volume   100.68
_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  Zn0  1  0.0  0.63  0.91  1.0
  Bi  Bi1  1  0.06  0.82  0.51  1.0
  Se  Se2  1  0.0  0.03  0.84  1.0
  Se  Se3  1  0.06  0.22  0.24  1.0

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