data_Fe4Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.53
_cell_length_b   10.53
_cell_length_c   10.53
_cell_angle_alpha   162.44
_cell_angle_beta   162.44
_cell_angle_gamma   24.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4Se3
_chemical_formula_sum   'Fe4 Se3'
_cell_volume   106.2
_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
  Fe  Fe0  1  0.0  0.0  0.17  1.0
  Fe  Fe1  1  0.0  0.0  0.39  1.0
  Fe  Fe2  1  0.0  0.0  0.44  1.0
  Fe  Fe3  1  0.0  0.0  0.12  1.0
  Se  Se4  1  0.0  0.0  0.0  1.0
  Se  Se5  1  0.0  0.0  0.74  1.0
  Se  Se6  1  0.0  0.0  0.81  1.0

data_Fe4Se3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   10.53
_cell_angle_alpha   90.0
_cell_angle_beta   102.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe4Se3
_chemical_formula_sum   'Fe8 Se6'
_cell_volume   212.4
_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
  Fe  Fe0  2  0.0  0.0  0.56  1.0
  Fe  Fe1  2  0.0  0.0  0.61  1.0
  Fe  Fe2  2  0.0  0.0  0.83  1.0
  Fe  Fe3  2  0.0  0.0  0.88  1.0
  Se  Se4  2  0.0  0.0  0.0  1.0
  Se  Se5  2  0.0  0.0  0.19  1.0
  Se  Se6  2  0.0  0.0  0.26  1.0

Fe Fe Fe Fe Se Se Se
Fe Fe Fe Fe Se Se Se 0 3 o o o 1 2 o o o 3 4 o o o 5 6 o o o 