data_Sc2ZnSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83
_cell_length_b   7.83
_cell_length_c   7.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2ZnSe4
_chemical_formula_sum   'Sc4 Zn2 Se8'
_cell_volume   339.13
_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
  Sc  Sc0  1  0.92  0.92  0.92  1.0
  Sc  Sc1  1  0.92  0.15  0.15  1.0
  Sc  Sc2  1  0.15  0.15  0.92  1.0
  Sc  Sc3  1  0.15  0.92  0.15  1.0
  Zn  Zn4  1  0.77  0.77  0.77  1.0
  Zn  Zn5  1  0.0  0.0  0.0  1.0
  Se  Se6  1  0.2  0.2  0.2  1.0
  Se  Se7  1  0.2  0.87  0.87  1.0
  Se  Se8  1  0.87  0.87  0.2  1.0
  Se  Se9  1  0.87  0.2  0.87  1.0
  Se  Se10  1  0.63  0.63  0.63  1.0
  Se  Se11  1  0.63  0.97  0.97  1.0
  Se  Se12  1  0.97  0.97  0.63  1.0
  Se  Se13  1  0.97  0.63  0.97  1.0

data_Sc2ZnSe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.83
_cell_length_b   7.83
_cell_length_c   19.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc2ZnSe4
_chemical_formula_sum   'Sc12 Zn6 Se24'
_cell_volume   1017.4
_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
  Sc  Sc0  9  0.16  0.08  0.93  1.0
  Sc  Sc1  3  0.0  0.0  0.08  1.0
  Zn  Zn2  3  0.0  0.0  0.0  1.0
  Zn  Zn3  3  0.0  0.0  0.23  1.0
  Se  Se4  9  0.11  0.55  0.69  1.0
  Se  Se5  9  0.22  0.44  0.81  1.0
  Se  Se6  3  0.0  0.0  0.37  1.0
  Se  Se7  3  0.0  0.0  0.8  1.0

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