data_Sb3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56
_cell_length_b   6.56
_cell_length_c   11.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb3Se
_chemical_formula_sum   'Sb12 Se4'
_cell_volume   420.68
_cell_formula_units_Z   4
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
  Sb  Sb0  1  0.36  0.84  0.65  1.0
  Sb  Sb1  1  0.36  0.84  0.0  1.0
  Sb  Sb2  1  0.64  0.84  0.65  1.0
  Sb  Sb3  1  0.28  0.0  0.65  1.0
  Sb  Sb4  1  0.28  0.0  0.0  1.0
  Sb  Sb5  1  0.64  0.84  0.0  1.0
  Sb  Sb6  1  0.52  0.67  0.48  1.0
  Sb  Sb7  1  0.75  0.01  0.83  1.0
  Sb  Sb8  1  0.48  0.67  0.48  1.0
  Sb  Sb9  1  0.0  0.02  0.48  1.0
  Sb  Sb10  1  0.28  0.65  0.83  1.0
  Sb  Sb11  1  0.8  0.01  0.83  1.0
  Se  Se12  1  0.0  0.0  0.65  1.0
  Se  Se13  1  0.0  0.0  0.0  1.0
  Se  Se14  1  0.28  0.89  0.48  1.0
  Se  Se15  1  0.0  0.78  0.83  1.0

data_Sb3Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.56
_cell_length_b   6.56
_cell_length_c   11.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb3Se
_chemical_formula_sum   'Sb12 Se4'
_cell_volume   420.68
_cell_formula_units_Z   4
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
  Sb  Sb0  1  0.0  0.02  0.48  1.0
  Sb  Sb1  1  0.28  0.0  0.0  1.0
  Sb  Sb2  1  0.28  0.0  0.65  1.0
  Sb  Sb3  1  0.28  0.65  0.83  1.0
  Sb  Sb4  1  0.36  0.84  -0.0  1.0
  Sb  Sb5  1  0.36  0.84  0.65  1.0
  Sb  Sb6  1  0.48  0.67  0.48  1.0
  Sb  Sb7  1  0.52  0.67  0.48  1.0
  Sb  Sb8  1  0.64  0.84  -0.0  1.0
  Sb  Sb9  1  0.64  0.84  0.65  1.0
  Sb  Sb10  1  0.75  0.01  0.83  1.0
  Sb  Sb11  1  0.8  0.01  0.83  1.0
  Se  Se12  1  0.0  0.0  0.0  1.0
  Se  Se13  1  0.0  0.0  0.65  1.0
  Se  Se14  1  0.0  0.78  0.83  1.0
  Se  Se15  1  0.28  0.89  0.48  1.0

Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Se Se Se Se
Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Se Se Se Se 0 3 o + o 0 2 o o o 0 10 o o o 0 14 o o o 1 4 o + o 1 5 o o o 1 10 o o - 2 8 o o o 2 6 o o o 2 12 + + o 2 11 o + o 2 7 o + o 3 12 o o o 3 14 o - o 3 15 o - o 4 13 o o o 4 15 o - - 5 11 o + - 5 7 o + - 5 13 + + o 6 8 o o o 7 11 o o o 7 15 + - o 8 14 o o o 9 12 o o o 9 14 o - o 10 15 o o o 11 15 + - o 12 15 o - o 13 15 o - - 