data_Fe4Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   4.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4Se3
_chemical_formula_sum   'Fe4 Se3'
_cell_volume   104.52
_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  0.1  1.0
  Fe  Fe1  1  0.0  0.0  1.0  1.0
  Fe  Fe2  1  0.0  0.13  0.0  1.0
  Fe  Fe3  1  0.71  0.57  0.0  1.0
  Se  Se4  1  0.36  0.35  0.05  1.0
  Se  Se5  1  0.71  0.0  0.05  1.0
  Se  Se6  1  0.64  0.35  0.05  1.0

data_Fe4Se3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4Se3
_chemical_formula_sum   'Fe4 Se3'
_cell_volume   104.52
_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  0.71  0.57  1.0
  Fe  Fe1  1  -0.0  0.0  0.13  1.0
  Fe  Fe2  1  0.1  0.0  0.0  1.0
  Fe  Fe3  1  1.0  0.0  0.0  1.0
  Se  Se4  1  0.05  0.36  0.35  1.0
  Se  Se5  1  0.05  0.64  0.35  1.0
  Se  Se6  1  0.05  0.71  0.0  1.0

Fe Fe Fe Fe Se Se Se