data_ZrCr4As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCr4As
_chemical_formula_sum   'Zr1 Cr4 As1'
_cell_volume   83.55
_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
  Zr  Zr5  1  0.2  0.2  0.2  1.0
  Cr  Cr1  1  0.35  0.35  0.59  1.0
  Cr  Cr2  1  0.35  0.59  0.35  1.0
  Cr  Cr3  1  0.59  0.35  0.35  1.0
  Cr  Cr4  1  0.59  0.59  0.59  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_ZrCr4As
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   12.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrCr4As
_chemical_formula_sum   'Zr3 Cr12 As3'
_cell_volume   250.65
_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
  Zr  Zr0  3  0.0  0.0  0.8  1.0
  Cr  Cr1  9  0.08  0.16  0.57  1.0
  Cr  Cr2  3  0.0  0.0  0.41  1.0
  As  As3  3  0.0  0.0  0.0  1.0

Zr Cr Cr Cr Cr As
Zr Cr Cr Cr Cr As 0 5 o o o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 o o o 0 4 - o o 0 4 o - o 0 4 o o - 0 1 o o - 0 1 o o o 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o + 2 3 o o o 2 4 o o o 2 5 o + o 3 4 o o o 3 5 + o o 
ZrCr4As crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 13-coordinate geometry to three equivalent Cr(2), six equivalent Cr(1), and four equivalent As(1) atoms. All Zr(1)-Cr(2) bond lengths are 2.91 Å. There are three shorter (2.51 Å) and three longer (2.78 Å) Zr(1)-Cr(1) bond lengths. There is one shorter (2.46 Å) and three longer (3.23 Å) Zr(1)-As(1) bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 4-coordinate geometry to two equivalent Zr(1), one Cr(2), two equivalent Cr(1), and one As(1) atom. The Cr(1)-Cr(2) bond length is 2.08 Å. Both Cr(1)-Cr(1) bond lengths are 1.20 Å. The Cr(1)-As(1) bond length is 2.43 Å. In the second Cr site, Cr(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1), three equivalent Cr(1), and three equivalent As(1) atoms. All Cr(2)-As(1) bond lengths are 2.97 Å. As(1) is bonded in a 10-coordinate geometry to four equivalent Zr(1), three equivalent Cr(1), and three equivalent Cr(2) atoms.