data_NaBi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   5.25
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   91.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBi2As
_chemical_formula_sum   'Na1 Bi2 As1'
_cell_volume   114.52
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.36  0.63  0.98  1.0
  Bi  Bi2  1  0.72  0.63  0.65  1.0
  As  As0  1  0.54  0.0  0.32  1.0

data_NaBi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.25
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   91.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBi2As
_chemical_formula_sum   'Na1 Bi2 As1'
_cell_volume   114.52
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.36  0.63  0.98  1.0
  Bi  Bi2  1  0.72  0.63  0.65  1.0
  As  As3  1  0.54  0.0  0.32  1.0

Na Bi Bi As
Na Bi Bi As 0 1 - - - 0 1 o - - 0 3 - o o 0 3 o o o 0 2 - - - 1 2 o o o 1 2 - o o 1 3 o + + 2 3 o + o 2 2 + o o 3 3 + o o 
NaBi2As crystallizes in the triclinic P1 space group. Na(1) is bonded in a 6-coordinate geometry to one Bi(2), three equivalent Bi(1), and two equivalent As(1) atoms. The Na(1)-Bi(2) bond length is 3.14 Å. There are a spread of Na(1)-Bi(1) bond distances ranging from 2.29-3.50 Å. There is one shorter (2.63 Å) and one longer (2.72 Å) Na(1)-As(1) bond length. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted single-bond geometry to three equivalent Na(1), two equivalent Bi(2), and one As(1) atom. There is one shorter (2.55 Å) and one longer (2.99 Å) Bi(1)-Bi(2) bond length. The Bi(1)-As(1) bond length is 3.01 Å. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Bi(1), two equivalent Bi(2), and one As(1) atom. Both Bi(2)-Bi(2) bond lengths are 3.28 Å. The Bi(2)-As(1) bond length is 3.01 Å. As(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Bi(1), and one Bi(2) atom.