data_FeSi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   4.22
_cell_angle_alpha   109.87
_cell_angle_beta   109.87
_cell_angle_gamma   26.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSi2Cl
_chemical_formula_sum   'Fe1 Si2 Cl1'
_cell_volume   62.44
_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  Fe1  1  0.05  0.0  0.98  1.0
  Si  Si2  1  0.83  0.0  0.18  1.0
  Si  Si3  1  0.28  0.0  0.77  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_FeSi2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.22
_cell_length_c   5.95
_cell_angle_alpha   109.87
_cell_angle_beta   103.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSi2Cl
_chemical_formula_sum   'Fe1 Si2 Cl1'
_cell_volume   62.44
_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  0.98  0.05  1.0
  Si  Si1  1  0.0  0.18  0.83  1.0
  Si  Si2  1  0.0  0.77  0.28  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Fe Si Si Cl
Fe Si Si Cl 0 3 o o + 0 2 o o o 1 3 + o o 2 3 o o + 
FeSi2Cl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one FeSi2Cl cluster. Fe(1) is bonded in a single-bond geometry to one Si(2) and one Cl(1) atom. The Fe(1)-Si(2) bond length is 1.83 Å. The Fe(1)-Cl(1) bond length is 0.35 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a single-bond geometry to one Cl(1) atom. The Si(1)-Cl(1) bond length is 1.49 Å. In the second Si site, Si(2) is bonded in a single-bond geometry to one Fe(1) atom. Cl(1) is bonded in a distorted single-bond geometry to one Fe(1) and one Si(1) atom.