data_Ca2ZrTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   5.34
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrTa
_chemical_formula_sum   'Ca2 Zr1 Ta1'
_cell_volume   102.21
_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  0.51  0.67  0.64  1.0
  Ca  Ca1  1  0.51  0.67  0.7  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.0  0.0  0.17  1.0

data_Ca2ZrTa
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.34
_cell_length_b   3.02
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2ZrTa
_chemical_formula_sum   'Ca2 Zr1 Ta1'
_cell_volume   102.21
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.67  0.5  0.64  1.0
  Ca  Ca1  1  0.67  0.5  0.7  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.17  1.0

Ca Ca Zr Ta
Ca Ca Zr Ta 0 1 o o o 2 3 o o o 
(Ca)2ZrTa crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one calcium molecule and one ZrTa cluster. In the ZrTa cluster, Zr(1) is bonded in a single-bond geometry to one Ta(1) atom. The Zr(1)-Ta(1) bond length is 1.06 Å. Ta(1) is bonded in a single-bond geometry to one Zr(1) atom.