data_InBiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InBiAs2
_chemical_formula_sum   'In1 Bi1 As2'
_cell_volume   96.45
_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
  In  In3  1  0.64  0.64  0.64  1.0
  Bi  Bi2  1  0.82  0.82  0.82  1.0
  As  As0  1  0.46  0.46  0.46  1.0
  As  As1  1  0.0  0.0  0.0  1.0

data_InBiAs2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   InBiAs2
_chemical_formula_sum   'In3 Bi3 As6'
_cell_volume   289.36
_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
  In  In0  3  0.0  0.0  0.36  1.0
  Bi  Bi1  3  0.0  0.0  0.18  1.0
  As  As2  3  0.0  0.0  0.0  1.0
  As  As3  3  0.0  0.0  0.54  1.0

In Bi As As
In Bi As As 0 2 o o o 0 1 o o o 1 3 + + + 
InBiAs2 crystallizes in the trigonal R3m space group. In(1) is bonded to one Bi(1), one As(1), and three equivalent As(2) atoms to form distorted InBiAs4 trigonal bipyramids that share corners with six equivalent In(1)BiAs4 trigonal bipyramids and  a cornercorner with one As(2)In3Bi trigonal pyramid. The In(1)-Bi(1) bond length is 2.27 Å. The In(1)-As(1) bond length is 2.27 Å. All In(1)-As(2) bond lengths are 2.99 Å. Bi(1) is bonded in a 5-coordinate geometry to one In(1), one As(2), and three equivalent As(1) atoms. The Bi(1)-As(2) bond length is 2.27 Å. All Bi(1)-As(1) bond lengths are 2.99 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a distorted single-bond geometry to one In(1) and three equivalent Bi(1) atoms. In the second As site, As(2) is bonded to three equivalent In(1) and one Bi(1) atom to form AsIn3Bi trigonal pyramids that share  a cornercorner with one In(1)BiAs4 trigonal bipyramid and corners with six equivalent As(2)In3Bi trigonal pyramids.