data_GeBiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeBiAs2
_chemical_formula_sum   'Ge1 Bi1 As2'
_cell_volume   89.54
_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
  Ge  Ge3  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.33  0.33  0.33  1.0
  As  As0  1  0.78  0.78  0.78  1.0
  As  As1  1  0.55  0.55  0.55  1.0

data_GeBiAs2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   12.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GeBiAs2
_chemical_formula_sum   'Ge3 Bi3 As6'
_cell_volume   268.62
_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
  Ge  Ge0  3  0.0  0.0  0.0  1.0
  Bi  Bi1  3  0.0  0.0  0.67  1.0
  As  As2  3  0.0  0.0  0.22  1.0
  As  As3  3  0.0  0.0  0.45  1.0

Ge Bi As As
Ge Bi As As 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 3 - - o 0 3 - o - 0 3 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
GeBiAs2 crystallizes in the trigonal R3m space group. Ge(1) is bonded to three equivalent Bi(1) and one As(1) atom to form distorted corner-sharing GeBi3As trigonal pyramids. All Ge(1)-Bi(1) bond lengths are 2.90 Å. The Ge(1)-As(1) bond length is 2.76 Å. Bi(1) is bonded in a 10-coordinate geometry to three equivalent Ge(1), three equivalent As(1), and four equivalent As(2) atoms. All Bi(1)-As(1) bond lengths are 3.23 Å. There is one shorter (2.76 Å) and three longer (3.19 Å) Bi(1)-As(2) bond lengths. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 1-coordinate geometry to one Ge(1), three equivalent Bi(1), and one As(2) atom. The As(1)-As(2) bond length is 2.76 Å. In the second As site, As(2) is bonded in a 5-coordinate geometry to four equivalent Bi(1) and one As(1) atom.