data_Yb2ZnSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.17
_cell_length_b   8.17
_cell_length_c   8.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2ZnSe4
_chemical_formula_sum   'Yb4 Zn2 Se8'
_cell_volume   385.6
_cell_formula_units_Z   2
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
  Yb  Yb0  1  0.22  0.33  0.33  1.0
  Yb  Yb1  1  0.33  0.22  0.33  1.0
  Yb  Yb2  1  0.33  0.33  0.22  1.0
  Yb  Yb3  1  0.22  0.22  0.22  1.0
  Zn  Zn4  1  0.89  0.89  0.89  1.0
  Zn  Zn5  1  0.0  0.0  0.0  1.0
  Se  Se6  1  0.32  0.24  0.24  1.0
  Se  Se7  1  0.24  0.32  0.24  1.0
  Se  Se8  1  0.24  0.24  0.32  1.0
  Se  Se9  1  0.32  0.32  0.32  1.0
  Se  Se10  1  0.12  0.21  0.21  1.0
  Se  Se11  1  0.21  0.12  0.21  1.0
  Se  Se12  1  0.21  0.21  0.12  1.0
  Se  Se13  1  0.12  0.12  0.12  1.0

data_Yb2ZnSe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.17
_cell_length_b   8.17
_cell_length_c   20.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Yb2ZnSe4
_chemical_formula_sum   'Yb12 Zn6 Se24'
_cell_volume   1156.79
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Yb  Yb0  9  0.07  0.04  0.7  1.0
  Yb  Yb1  3  0.0  0.0  0.78  1.0
  Zn  Zn2  3  0.0  0.0  0.0  1.0
  Zn  Zn3  3  0.0  0.0  0.11  1.0
  Se  Se4  9  0.03  0.05  0.74  1.0
  Se  Se5  9  0.05  0.03  0.82  1.0
  Se  Se6  3  0.0  0.0  0.68  1.0
  Se  Se7  3  0.0  0.0  0.88  1.0

Yb Yb Yb Yb Zn Zn Se Se Se Se Se Se Se Se
Yb Yb Yb Yb Zn Zn Se Se Se Se Se Se Se Se 0 8 o o o 0 7 o o o 0 9 o o o 1 8 o o o 1 6 o o o 1 9 o o o 2 7 o o o 2 6 o o o 2 9 o o o 3 12 o o o 3 11 o o o 3 10 o o o 3 8 o o o 3 7 o o o 3 6 o o o 4 5 + + + 5 13 o o o 6 8 o o o 6 7 o o o 7 8 o o o 10 11 o o o 10 12 o o o 10 13 o o o 11 12 o o o 11 13 o o o 12 13 o o o 