data_CaSn2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   6.45
_cell_angle_alpha   138.53
_cell_angle_beta   138.53
_cell_angle_gamma   60.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSn2Bi
_chemical_formula_sum   'Ca1 Sn2 Bi1'
_cell_volume   116.22
_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  Ca1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.28  0.0  0.79  1.0
  Sn  Sn3  1  0.0  0.28  0.79  1.0
  Bi  Bi0  1  0.0  0.0  0.58  1.0

data_CaSn2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   120.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaSn2Bi
_chemical_formula_sum   'Ca2 Sn4 Bi2'
_cell_volume   232.43
_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
  Sn  Sn1  4  0.36  0.36  0.51  1.0
  Bi  Bi2  2  0.0  0.0  0.58  1.0

Ca Sn Sn Bi
CaSn2Bi crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 6-coordinate geometry to four equivalent Sn(1) and two equivalent Bi(1) atoms. There are two shorter (2.97 Å) and two longer (3.72 Å) Ca(1)-Sn(1) bond lengths. There is one shorter (2.71 Å) and one longer (3.74 Å) Ca(1)-Bi(1) bond length. Sn(1) is bonded in a single-bond geometry to two equivalent Ca(1) and one Bi(1) atom. The Sn(1)-Bi(1) bond length is 1.20 Å. Bi(1) is bonded in a distorted water-like geometry to two equivalent Ca(1) and two equivalent Sn(1) atoms.