data_InAs4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   6.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAs4Cl
_chemical_formula_sum   'In1 As4 Cl1'
_cell_volume   171.84
_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  In5  1  0.21  0.21  0.21  1.0
  As  As0  1  0.08  0.08  0.75  1.0
  As  As1  1  0.08  0.75  0.08  1.0
  As  As2  1  0.75  0.08  0.08  1.0
  As  As3  1  0.75  0.75  0.75  1.0
  Cl  Cl4  1  0.0  0.0  0.0  1.0

data_InAs4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   15.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   InAs4Cl
_chemical_formula_sum   'In3 As12 Cl3'
_cell_volume   515.53
_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
  In  In0  3  0.0  0.0  0.79  1.0
  As  As1  9  0.22  0.11  0.03  1.0
  As  As2  3  0.0  0.0  0.25  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

In As As As As Cl
In As As As As Cl 0 5 o o o 0 1 o o o 0 3 o o o 0 2 o o o 0 4 o - - 0 4 - o - 0 4 - - o 1 5 o o + 1 4 o - o 1 4 - o o 1 4 - - o 2 5 o + o 2 4 o o - 2 4 - o o 2 4 - o - 3 5 + o o 3 4 o o - 3 4 o - o 3 4 o - - 4 5 o + + 4 5 + o + 4 5 + + o 4 5 + + + 
AsInAs3Cl crystallizes in the trigonal R3m space group. The structure consists of three 7440-38-2 atoms inside a InAs3Cl framework. In the InAs3Cl framework, In(1) is bonded in a 4-coordinate geometry to three equivalent As(1) and one Cl(1) atom. All In(1)-As(1) bond lengths are 2.82 Å. The In(1)-Cl(1) bond length is 3.15 Å. As(1) is bonded in a single-bond geometry to one In(1) and one Cl(1) atom. The As(1)-Cl(1) bond length is 1.28 Å. Cl(1) is bonded in a trigonal non-coplanar geometry to one In(1) and three equivalent As(1) atoms.