data_NiAs2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAs2Cl
_chemical_formula_sum   'Ni1 As2 Cl1'
_cell_volume   67.6
_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
  Ni  Ni3  1  0.85  0.85  0.85  1.0
  As  As0  1  0.23  0.23  0.23  1.0
  As  As1  1  0.62  0.62  0.62  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_NiAs2Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   11.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiAs2Cl
_chemical_formula_sum   'Ni3 As6 Cl3'
_cell_volume   202.8
_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
  Ni  Ni0  3  0.0  0.0  0.15  1.0
  As  As1  3  0.0  0.0  0.38  1.0
  As  As2  3  0.0  0.0  0.77  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Ni As As Cl
Ni As As Cl 0 3 + + + 0 1 + + o 0 1 + o + 0 1 o + + 0 2 o + o 0 2 + o o 0 2 o o + 0 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o + + 2 3 + o + 2 3 + + o 
NiAs2Cl crystallizes in the trigonal R3m space group. Ni(1) is bonded in a single-bond geometry to four equivalent As(2) and one Cl(1) atom. There is one shorter (2.61 Å) and three longer (2.87 Å) Ni(1)-As(2) bond lengths. The Ni(1)-Cl(1) bond length is 1.68 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 1-coordinate geometry to three equivalent As(2) and one Cl(1) atom. All As(1)-As(2) bond lengths are 2.70 Å. The As(1)-Cl(1) bond length is 2.61 Å. In the second As site, As(2) is bonded in a 10-coordinate geometry to four equivalent Ni(1), three equivalent As(1), and three equivalent Cl(1) atoms. All As(2)-Cl(1) bond lengths are 2.70 Å. Cl(1) is bonded in a distorted single-bond geometry to one Ni(1), one As(1), and three equivalent As(2) atoms.