data_Ca2TaV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   10.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaV
_chemical_formula_sum   'Ca2 Ta1 V1'
_cell_volume   97.77
_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  0.84  0.0  0.45  1.0
  Ca  Ca1  1  0.0  0.0  0.33  1.0
  Ta  Ta2  1  0.84  0.0  0.66  1.0
  V  V3  1  0.0  0.0  0.95  1.0

data_Ca2TaV
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   10.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaV
_chemical_formula_sum   'Ca2 Ta1 V1'
_cell_volume   97.77
_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  0.33  1.0
  Ca  Ca1  1  0.84  0.0  0.45  1.0
  Ta  Ta2  1  0.84  0.0  0.66  1.0
  V  V3  1  0.0  0.0  0.95  1.0

Ca Ca Ta V
Ca Ca Ta V 0 1 + o o 0 2 o o o 2 3 + o o 3 3 + + o 3 3 o + o 3 3 + o o 
Ca2TaV crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a bent 150 degrees geometry to one Ca(2) and one Ta(1) atom. The Ca(1)-Ca(2) bond length is 1.32 Å. The Ca(1)-Ta(1) bond length is 2.16 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Ca(1) and one V(1) atom. The Ca(2)-V(1) bond length is 3.90 Å. Ta(1) is bonded in a distorted single-bond geometry to one Ca(1) and one V(1) atom. The Ta(1)-V(1) bond length is 3.03 Å. V(1) is bonded in a 6-coordinate geometry to one Ca(2), one Ta(1), and four equivalent V(1) atoms. All V(1)-V(1) bond lengths are 3.18 Å.