data_ZnBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34
_cell_length_b   7.34
_cell_length_c   7.34
_cell_angle_alpha   31.4
_cell_angle_beta   31.4
_cell_angle_gamma   31.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBiSe2
_chemical_formula_sum   'Zn1 Bi1 Se2'
_cell_volume   95.44
_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  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.47  1.0
  Se  Se1  1  0.0  0.0  0.49  1.0
  Se  Se2  1  0.0  0.0  0.44  1.0

data_ZnBiSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.88
_cell_length_b   3.97
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   108.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnBiSe2
_chemical_formula_sum   'Zn2 Bi2 Se4'
_cell_volume   190.88
_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  0.0  1.0
  Bi  Bi1  2  -0.0  0.0  0.53  1.0
  Se  Se2  2  -0.0  0.0  0.51  1.0
  Se  Se3  2  -0.0  0.0  0.56  1.0

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