data_Ca2BiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   134.18
_cell_angle_beta   127.15
_cell_angle_gamma   72.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BiRu
_chemical_formula_sum   'Ca2 Bi1 Ru1'
_cell_volume   95.72
_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  0.47  0.48  1.0
  Ca  Ca2  1  0.16  0.0  0.99  1.0
  Bi  Bi0  1  0.0  0.0  0.48  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_Ca2BiRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.94
_cell_length_c   5.55
_cell_angle_alpha   116.43
_cell_angle_beta   112.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BiRu
_chemical_formula_sum   'Ca2 Bi1 Ru1'
_cell_volume   95.72
_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  0.17  0.01  0.17  1.0
  Ca  Ca1  1  0.52  0.99  0.99  1.0
  Bi  Bi2  1  0.52  0.52  0.52  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Ca Ca Bi Ru
Ca2RuBi crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 1-coordinate geometry to one Ru(1) and two equivalent Bi(1) atoms. The Ca(1)-Ru(1) bond length is 2.07 Å. There is one shorter (2.59 Å) and one longer (2.96 Å) Ca(1)-Bi(1) bond length. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Ru(1) and two equivalent Bi(1) atoms. The Ca(2)-Ru(1) bond length is 0.92 Å. There is one shorter (2.43 Å) and one longer (3.71 Å) Ca(2)-Bi(1) bond length. Ru(1) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(2), and one Bi(1) atom. The Ru(1)-Bi(1) bond length is 2.66 Å. Bi(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and one Ru(1) atom.