data_BaFe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   4.58
_cell_angle_alpha   101.51
_cell_angle_beta   101.51
_cell_angle_gamma   31.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Cl
_chemical_formula_sum   'Ba1 Fe2 Cl1'
_cell_volume   99.26
_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
  Ba  Ba0  1  0.83  0.0  0.24  1.0
  Fe  Fe2  1  0.49  0.0  0.34  1.0
  Fe  Fe3  1  0.16  0.0  0.13  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_BaFe2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.58
_cell_length_c   6.54
_cell_angle_alpha   101.51
_cell_angle_beta   105.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Cl
_chemical_formula_sum   'Ba1 Fe2 Cl1'
_cell_volume   99.26
_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
  Ba  Ba0  1  0.0  0.24  0.83  1.0
  Fe  Fe1  1  0.0  0.13  0.16  1.0
  Fe  Fe2  1  0.0  0.34  0.49  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ba Fe Fe Cl
Ba Fe Fe Cl 0 3 + o o 0 1 o o o 1 2 o o o 2 3 o o o 
BaFe2Cl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaFe2Cl cluster. Ba(1) is bonded in a 1-coordinate geometry to one Fe(1) and one Cl(1) atom. The Ba(1)-Fe(1) bond length is 2.33 Å. The Ba(1)-Cl(1) bond length is 1.73 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Ba(1) atom. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Cl(1) atom. The Fe(2)-Cl(1) bond length is 1.10 Å. Cl(1) is bonded in a distorted water-like geometry to one Ba(1) and one Fe(2) atom.