data_CaV2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   3.37
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2Bi
_chemical_formula_sum   'Ca1 V2 Bi1'
_cell_volume   86.55
_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  0.93  1.0
  V  V2  1  0.69  0.69  0.55  1.0
  V  V3  1  0.0  0.0  0.53  1.0
  Bi  Bi0  1  0.69  0.69  0.38  1.0

data_CaV2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaV2Bi
_chemical_formula_sum   'Ca2 V4 Bi2'
_cell_volume   173.1
_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  0.93  1.0
  V  V1  2  0.0  0.0  0.53  1.0
  V  V2  2  0.19  0.5  0.55  1.0
  Bi  Bi3  2  0.19  0.5  0.38  1.0

Ca V V Bi
Ca V V Bi 0 1 - - o 0 1 - o o 0 1 o - o 0 3 - - + 0 0 + o o 0 0 o + o 0 2 o o o 1 2 + + o 1 3 o o o 
CaV2Bi crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), one V(2), three equivalent V(1), and one Bi(1) atom. All Ca(1)-Ca(1) bond lengths are 3.37 Å. The Ca(1)-V(2) bond length is 3.02 Å. There is one shorter (3.25 Å) and two longer (3.85 Å) Ca(1)-V(1) bond lengths. The Ca(1)-Bi(1) bond length is 3.74 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted single-bond geometry to three equivalent Ca(1), three equivalent V(2), and one Bi(1) atom. There is one shorter (1.50 Å) and two longer (2.55 Å) V(1)-V(2) bond lengths. The V(1)-Bi(1) bond length is 1.29 Å. In the second V site, V(2) is bonded in a 7-coordinate geometry to one Ca(1), three equivalent V(1), and three equivalent Bi(1) atoms. There is one shorter (1.89 Å) and two longer (2.80 Å) V(2)-Bi(1) bond lengths. Bi(1) is bonded in a single-bond geometry to one Ca(1), one V(1), and three equivalent V(2) atoms.