data_CaFe4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe4Cl
_chemical_formula_sum   'Ca1 Fe4 Cl1'
_cell_volume   98.09
_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
  Ca  Ca0  1  0.49  0.49  0.49  1.0
  Fe  Fe2  1  0.56  0.56  0.76  1.0
  Fe  Fe3  1  0.76  0.76  0.76  1.0
  Fe  Fe4  1  0.56  0.76  0.56  1.0
  Fe  Fe5  1  0.76  0.56  0.56  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_CaFe4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaFe4Cl
_chemical_formula_sum   'Ca3 Fe12 Cl3'
_cell_volume   294.27
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Ca  Ca0  3  0.0  0.0  0.51  1.0
  Fe  Fe1  9  0.07  0.14  0.37  1.0
  Fe  Fe2  3  0.0  0.0  0.24  1.0
  Cl  Cl3  3  0.0  0.0  -0.0  1.0

Ca Fe Fe Fe Fe Cl
CaFe4Cl crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 6-coordinate geometry to three equivalent Fe(1) and three equivalent Fe(2) atoms. All Ca(1)-Fe(1) bond lengths are 1.82 Å. All Ca(1)-Fe(2) bond lengths are 3.08 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(2), two equivalent Fe(1), and two equivalent Cl(1) atoms. The Fe(1)-Fe(2) bond length is 1.86 Å. Both Fe(1)-Fe(1) bond lengths are 1.07 Å. Both Fe(1)-Cl(1) bond lengths are 2.78 Å. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to three equivalent Ca(1), three equivalent Fe(1), and one Cl(1) atom. The Fe(2)-Cl(1) bond length is 2.99 Å. Cl(1) is bonded in a 7-coordinate geometry to one Fe(2) and six equivalent Fe(1) atoms.