data_ZrZn4As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZn4As
_chemical_formula_sum   'Zr1 Zn4 As1'
_cell_volume   101.65
_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  0.56  0.56  0.56  1.0
  Zn  Zn1  1  0.63  0.63  0.78  1.0
  Zn  Zn2  1  0.78  0.78  0.78  1.0
  Zn  Zn3  1  0.63  0.78  0.63  1.0
  Zn  Zn4  1  0.78  0.63  0.63  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_ZrZn4As
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrZn4As
_chemical_formula_sum   'Zr3 Zn12 As3'
_cell_volume   304.96
_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  0.44  1.0
  Zn  Zn1  9  0.05  0.1  0.32  1.0
  Zn  Zn2  3  0.0  0.0  0.22  1.0
  As  As3  3  0.0  0.0  1.0  1.0

Zr Zn Zn Zn Zn As
Zr Zn Zn Zn Zn As 0 4 o o o 0 3 o o o 0 1 o o o 0 5 + + o 0 5 + o + 0 5 o + + 1 4 o o o 1 3 o o o 1 2 o o o 1 5 + o + 1 5 o + + 2 4 o o o 2 3 o o o 2 5 + + + 2 5 + + o 2 5 o + + 2 5 + o + 3 4 o o o 3 5 + + o 3 5 o + + 4 5 + + o 4 5 + o + 
ZrZn4As crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 3-coordinate geometry to three equivalent Zn(1) and three equivalent Zn(2) atoms. All Zr(1)-Zn(1) bond lengths are 1.64 Å. All Zr(1)-Zn(2) bond lengths are 3.33 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 2-coordinate geometry to one Zr(1), one Zn(2), two equivalent Zn(1), and two equivalent As(1) atoms. The Zn(1)-Zn(2) bond length is 1.38 Å. Both Zn(1)-Zn(1) bond lengths are 0.80 Å. Both Zn(1)-As(1) bond lengths are 2.83 Å. In the second Zn site, Zn(2) is bonded in a 7-coordinate geometry to three equivalent Zr(1), three equivalent Zn(1), and one As(1) atom. The Zn(2)-As(1) bond length is 2.82 Å. As(1) is bonded in a 7-coordinate geometry to one Zn(2) and six equivalent Zn(1) atoms.