data_CaBi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBi2As
_chemical_formula_sum   'Ca1 Bi2 As1'
_cell_volume   111.51
_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
  Ca  Ca3  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.34  0.0  0.55  1.0
  Bi  Bi2  1  0.0  0.34  0.55  1.0
  As  As0  1  0.34  0.34  0.0  1.0

data_CaBi2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaBi2As
_chemical_formula_sum   'Ca2 Bi4 As2'
_cell_volume   223.02
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Bi  Bi1  4  0.17  0.17  0.55  1.0
  As  As2  2  0.34  0.0  -0.0  1.0

Ca Bi Bi As
Ca Bi Bi As 0 3 o o o 1 2 o o o 
CaBi2As crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a distorted single-bond geometry to six equivalent Bi(1) and one As(1) atom. There are a spread of Ca(1)-Bi(1) bond distances ranging from 2.80-3.86 Å. The Ca(1)-As(1) bond length is 2.25 Å. Bi(1) is bonded in a 8-coordinate geometry to three equivalent Ca(1), three equivalent Bi(1), and two equivalent As(1) atoms. There is one shorter (2.25 Å) and two longer (3.47 Å) Bi(1)-Bi(1) bond lengths. There is one shorter (2.80 Å) and one longer (3.20 Å) Bi(1)-As(1) bond length. As(1) is bonded in a distorted single-bond geometry to one Ca(1) and four equivalent Bi(1) atoms.