data_ZrBiAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBiAs3
_chemical_formula_sum   'Zr1 Bi1 As3'
_cell_volume   140.57
_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  Zr4  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.6  0.6  0.6  1.0
  As  As0  1  0.0  0.6  0.0  1.0
  As  As1  1  0.0  0.0  0.6  1.0
  As  As2  1  0.6  0.0  0.0  1.0

data_ZrBiAs3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.35
_cell_length_b   7.35
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrBiAs3
_chemical_formula_sum   'Zr3 Bi3 As9'
_cell_volume   421.72
_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  0.0  1.0
  Bi  Bi1  3  0.0  0.0  0.6  1.0
  As  As2  9  0.07  0.53  0.53  1.0

Zr Bi As As As
Zr Bi As As As 0 4 - o o 0 2 o - o 0 3 o o - 0 1 - - - 1 3 + + o 1 2 + o + 1 4 o + + 
ZrBiAs3 crystallizes in the trigonal R3m space group. Zr(1) is bonded to six equivalent As(1) atoms to form distorted corner-sharing ZrAs6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.08 Å) and three longer (3.12 Å) Zr(1)-As(1) bond lengths. Bi(1) is bonded in a 3-coordinate geometry to three equivalent As(1) atoms. All Bi(1)-As(1) bond lengths are 2.94 Å. As(1) is bonded in a distorted single-bond geometry to two equivalent Zr(1) and one Bi(1) atom.