data_InFe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   147.18
_cell_angle_beta   117.92
_cell_angle_gamma   72.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InFe2Se
_chemical_formula_sum   'In1 Fe2 Se1'
_cell_volume   69.84
_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
  In  In2  1  0.0  0.0  0.28  1.0
  Fe  Fe0  1  0.0  0.73  0.33  1.0
  Fe  Fe1  1  0.49  0.0  0.96  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_InFe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   62.08
_cell_angle_beta   73.59
_cell_angle_gamma   73.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InFe2Se
_chemical_formula_sum   'In1 Fe2 Se1'
_cell_volume   69.84
_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
  In  In0  1  0.0  0.0  0.28  1.0
  Fe  Fe1  1  0.0  0.51  0.96  1.0
  Fe  Fe2  1  0.73  0.0  0.6  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

In Fe Fe Se
Fe2InSe crystallizes in the triclinic P1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Fe(2), one In(1), and two equivalent Se(1) atoms. The Fe(1)-Fe(2) bond length is 2.48 Å. The Fe(1)-In(1) bond length is 1.64 Å. There is one shorter (2.49 Å) and one longer (2.58 Å) Fe(1)-Se(1) bond length. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one Fe(1), one In(1), and two equivalent Se(1) atoms. The Fe(2)-In(1) bond length is 2.41 Å. There is one shorter (2.57 Å) and one longer (2.74 Å) Fe(2)-Se(1) bond length. In(1) is bonded in a 1-coordinate geometry to one Fe(1), one Fe(2), and one Se(1) atom. The In(1)-Se(1) bond length is 1.48 Å. Se(1) is bonded in a distorted single-bond geometry to two equivalent Fe(1), two equivalent Fe(2), and one In(1) atom.