data_Ca2YBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   9.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YBi
_chemical_formula_sum   'Ca2 Y1 Bi1'
_cell_volume   145.7
_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  0.49  1.0
  Ca  Ca2  1  0.68  0.0  0.78  1.0
  Y  Y3  1  0.0  0.0  0.14  1.0
  Bi  Bi0  1  0.68  0.0  0.44  1.0

data_Ca2YBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   9.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YBi
_chemical_formula_sum   'Ca2 Y1 Bi1'
_cell_volume   145.7
_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  Ca0  1  0.0  0.0  0.49  1.0
  Ca  Ca1  1  0.68  0.0  0.78  1.0
  Y  Y2  1  0.0  0.0  0.14  1.0
  Bi  Bi3  1  0.68  0.0  0.44  1.0

Ca Ca Y Bi
Ca2YBi crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to two equivalent Ca(2), one Y(1), and one Bi(1) atom. There is one shorter (3.01 Å) and one longer (3.83 Å) Ca(1)-Ca(2) bond length. The Ca(1)-Y(1) bond length is 3.27 Å. The Ca(1)-Bi(1) bond length is 1.36 Å. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), four equivalent Ca(2), two equivalent Y(1), and one Bi(1) atom. All Ca(2)-Ca(2) bond lengths are 3.98 Å. There is one shorter (3.49 Å) and one longer (4.22 Å) Ca(2)-Y(1) bond length. The Ca(2)-Bi(1) bond length is 3.17 Å. Y(1) is bonded in a 9-coordinate geometry to one Ca(1), two equivalent Ca(2), four equivalent Y(1), and two equivalent Bi(1) atoms. All Y(1)-Y(1) bond lengths are 3.98 Å. There is one shorter (3.09 Å) and one longer (3.90 Å) Y(1)-Bi(1) bond length. Bi(1) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(2), and two equivalent Y(1) atoms.