data_Ca4FeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79
_cell_length_b   6.79
_cell_length_c   6.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4FeCl
_chemical_formula_sum   'Ca4 Fe1 Cl1'
_cell_volume   221.01
_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  0.61  0.61  0.99  1.0
  Ca  Ca1  1  0.61  0.99  0.61  1.0
  Ca  Ca2  1  0.99  0.61  0.61  1.0
  Ca  Ca3  1  0.99  0.99  0.99  1.0
  Fe  Fe5  1  0.4  0.4  0.4  1.0
  Cl  Cl4  1  0.0  0.0  0.0  1.0

data_Ca4FeCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.79
_cell_length_b   6.79
_cell_length_c   16.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4FeCl
_chemical_formula_sum   'Ca12 Fe3 Cl3'
_cell_volume   663.02
_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  9  0.08  0.54  0.93  1.0
  Ca  Ca1  3  0.0  0.0  0.01  1.0
  Fe  Fe2  3  0.0  0.0  0.6  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Ca Ca Ca Ca Fe Cl
Ca Ca Ca Ca Fe Cl 0 4 o o + 0 2 o o o 0 1 o o o 1 4 o + o 1 2 o o o 2 4 + o o 3 5 + + + 
FeCa3CaCl is alpha As structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three CaCl clusters and three FeCa3 clusters. In each CaCl cluster, Ca(2) is bonded in a single-bond geometry to one Cl(1) atom. The Ca(2)-Cl(1) bond length is 0.20 Å. Cl(1) is bonded in a single-bond geometry to one Ca(2) atom. In each FeCa3 cluster, Ca(1) is bonded in a distorted single-bond geometry to one Fe(1) atom. The Ca(1)-Fe(1) bond length is 2.44 Å. Fe(1) is bonded in a trigonal planar geometry to three equivalent Ca(1) atoms.