data_ZnBiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76
_cell_length_b   6.36
_cell_length_c   3.66
_cell_angle_alpha   80.02
_cell_angle_beta   67.76
_cell_angle_gamma   32.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBiSe
_chemical_formula_sum   'Zn1 Bi1 Se1'
_cell_volume   74.17
_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  0.01  0.06  0.77  1.0
  Bi  Bi0  1  0.01  0.06  0.96  1.0
  Se  Se1  1  0.01  0.06  0.39  1.0

data_ZnBiSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.02
_cell_length_b   12.06
_cell_length_c   3.66
_cell_angle_alpha   90.0
_cell_angle_beta   123.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnBiSe
_chemical_formula_sum   'Zn2 Bi2 Se2'
_cell_volume   148.35
_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  0.01  0.0  0.78  1.0
  Bi  Bi1  2  0.01  0.0  0.97  1.0
  Se  Se2  2  0.01  0.0  0.4  1.0

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