data_CrNiAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNiAs4
_chemical_formula_sum   'Cr1 Ni1 As4'
_cell_volume   106.43
_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
  Cr  Cr4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.88  0.88  0.88  1.0
  As  As0  1  0.82  0.82  0.7  1.0
  As  As1  1  0.82  0.7  0.82  1.0
  As  As2  1  0.7  0.82  0.82  1.0
  As  As3  1  0.7  0.7  0.7  1.0

data_CrNiAs4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   13.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrNiAs4
_chemical_formula_sum   'Cr3 Ni3 As12'
_cell_volume   319.28
_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
  Cr  Cr0  3  0.0  0.0  0.0  1.0
  Ni  Ni1  3  0.0  0.0  0.12  1.0
  As  As2  9  0.08  0.04  0.22  1.0
  As  As3  3  0.0  0.0  0.3  1.0

Cr Ni As As As As
Cr Ni As As As As 0 1 - - - 1 4 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
CrNiAs4 crystallizes in the trigonal R3m space group. Cr(1) is bonded in a single-bond geometry to one Ni(1) and three equivalent As(2) atoms. The Cr(1)-Ni(1) bond length is 1.55 Å. All Cr(1)-As(2) bond lengths are 3.11 Å. Ni(1) is bonded in a distorted single-bond geometry to one Cr(1) and three equivalent As(1) atoms. All Ni(1)-As(1) bond lengths are 1.35 Å. There are two inequivalent As sites. In the first As site, As(2) is bonded in a 6-coordinate geometry to three equivalent Cr(1) and three equivalent As(1) atoms. All As(2)-As(1) bond lengths are 1.07 Å. In the second As site, As(1) is bonded in a 2-coordinate geometry to one Ni(1), one As(2), and two equivalent As(1) atoms. Both As(1)-As(1) bond lengths are 0.62 Å.