data_NaCuBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCuBi2
_chemical_formula_sum   'Na1 Cu1 Bi2'
_cell_volume   104.26
_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  0.21  1.0
  Cu  Cu2  1  0.74  0.74  0.14  1.0
  Bi  Bi0  1  0.74  0.74  0.51  1.0
  Bi  Bi1  1  0.0  0.0  0.78  1.0

data_NaCuBi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaCuBi2
_chemical_formula_sum   'Na2 Cu2 Bi4'
_cell_volume   208.51
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.21  1.0
  Cu  Cu1  2  0.24  0.5  0.14  1.0
  Bi  Bi2  2  0.0  0.0  0.78  1.0
  Bi  Bi3  2  0.24  0.5  0.51  1.0

Na Cu Bi Bi
Na Cu Bi Bi 0 1 - - o 0 2 - - o 0 3 o o - 1 2 o o o 1 3 + + - 2 3 o + o 2 3 + o o 2 3 + + o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 
NaCuBi2 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a distorted single-bond geometry to one Cu(1), one Bi(1), and one Bi(2) atom. The Na(1)-Cu(1) bond length is 1.44 Å. The Na(1)-Bi(1) bond length is 2.87 Å. The Na(1)-Bi(2) bond length is 3.73 Å. Cu(1) is bonded in a distorted single-bond geometry to one Na(1) and one Bi(2) atom. The Cu(1)-Bi(2) bond length is 3.36 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted single-bond geometry to one Na(1) and three equivalent Bi(2) atoms. There is one shorter (2.70 Å) and two longer (3.60 Å) Bi(1)-Bi(2) bond lengths. In the second Bi site, Bi(2) is bonded in a 9-coordinate geometry to one Na(1), one Cu(1), three equivalent Bi(1), and four equivalent Bi(2) atoms. All Bi(2)-Bi(2) bond lengths are 3.47 Å.