data_Fe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.26
_cell_length_b   12.26
_cell_length_c   12.26
_cell_angle_alpha   163.5
_cell_angle_beta   163.5
_cell_angle_gamma   23.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Se
_chemical_formula_sum   'Fe8 Se4'
_cell_volume   148.5
_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
  Fe  Fe0  1  0.0  0.76  0.01  1.0
  Fe  Fe1  1  0.0  0.76  0.99  1.0
  Fe  Fe2  1  0.0  0.0  0.02  1.0
  Fe  Fe3  1  0.0  0.0  0.99  1.0
  Fe  Fe4  1  0.76  0.0  0.87  1.0
  Fe  Fe5  1  0.76  0.0  0.14  1.0
  Fe  Fe6  1  0.0  0.0  0.87  1.0
  Fe  Fe7  1  0.0  0.0  0.14  1.0
  Se  Se8  1  0.0  0.76  0.31  1.0
  Se  Se9  1  0.0  0.76  0.69  1.0
  Se  Se10  1  0.0  0.0  0.32  1.0
  Se  Se11  1  0.0  0.0  0.69  1.0

data_Fe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   12.26
_cell_angle_alpha   98.25
_cell_angle_beta   98.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Se
_chemical_formula_sum   'Fe8 Se4'
_cell_volume   148.5
_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
  Fe  Fe0  1  0.02  0.02  0.02  1.0
  Fe  Fe1  1  0.14  0.38  0.38  1.0
  Fe  Fe2  1  0.14  0.14  0.14  1.0
  Fe  Fe3  1  0.23  0.99  0.23  1.0
  Fe  Fe4  1  0.25  0.01  0.25  1.0
  Fe  Fe5  1  0.87  0.11  0.11  1.0
  Fe  Fe6  1  0.87  0.87  0.87  1.0
  Fe  Fe7  1  0.99  0.99  0.99  1.0
  Se  Se8  1  0.32  0.32  0.32  1.0
  Se  Se9  1  0.55  0.31  0.55  1.0
  Se  Se10  1  0.69  0.69  0.69  1.0
  Se  Se11  1  0.94  0.69  0.94  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Se Se Se Se