data_Fe2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   61.1
_cell_angle_beta   61.1
_cell_angle_gamma   61.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Se3
_chemical_formula_sum   'Fe4 Se6'
_cell_volume   161.87
_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
  Fe  Fe0  1  0.0  0.0  0.38  1.0
  Fe  Fe1  1  0.0  0.0  0.72  1.0
  Fe  Fe2  1  0.0  0.0  0.01  1.0
  Fe  Fe3  1  0.0  0.0  0.35  1.0
  Se  Se4  1  0.1  0.78  0.6  1.0
  Se  Se5  1  0.99  0.15  0.6  1.0
  Se  Se6  1  0.91  0.07  0.6  1.0
  Se  Se7  1  0.09  0.93  0.14  1.0
  Se  Se8  1  0.01  0.85  0.14  1.0
  Se  Se9  1  0.9  0.22  0.14  1.0

data_Fe2Se3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   61.1
_cell_angle_beta   61.1
_cell_angle_gamma   61.1
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Fe2Se3
_chemical_formula_sum   'Fe4 Se6'
_cell_volume   161.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Fe  Fe0  2  0.0  0.0  0.15  1.0
  Fe  Fe1  2  0.0  0.0  0.49  1.0
  Se  Se2  2  0.07  0.91  0.73  1.0
  Se  Se3  2  0.15  0.99  0.73  1.0
  Se  Se4  2  0.22  0.9  0.27  1.0

Fe Fe Fe Fe Se Se Se Se Se Se
Fe Fe Fe Fe Se Se Se Se Se Se 0 3 o o o 0 4 o - o 0 9 - o o 1 6 - o o 1 5 - o o 1 4 o - o 2 8 o - o 2 7 o - o 2 9 - o o 3 4 o - o 3 9 - o o 4 6 - + o 5 6 o o o 7 8 o o o 7 9 - + o 