data_CaTa2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.78
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Zn
_chemical_formula_sum   'Ca1 Ta2 Zn1'
_cell_volume   83.52
_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  0.43  0.0  0.37  1.0
  Ta  Ta1  1  0.01  0.89  0.4  1.0
  Ta  Ta2  1  0.5  0.0  0.88  1.0
  Zn  Zn3  1  0.97  0.89  0.33  1.0

data_CaTa2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.78
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Zn
_chemical_formula_sum   'Ca1 Ta2 Zn1'
_cell_volume   83.52
_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  0.43  0.0  0.37  1.0
  Ta  Ta1  1  0.01  0.89  0.4  1.0
  Ta  Ta2  1  0.5  0.0  0.88  1.0
  Zn  Zn3  1  0.97  0.89  0.33  1.0

Ca Ta Ta Zn
Ca Ta Ta Zn 0 3 - - o 0 3 o - o 0 1 o - o 0 2 o o o 0 2 o o - 1 3 - o o 1 2 o + o 1 2 - + o 2 3 - - + 2 3 o - + 2 2 + o o 2 2 o + o 
CaTa2Zn crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 4-coordinate geometry to two equivalent Ta(1), two equivalent Ta(2), and two equivalent Zn(1) atoms. There is one shorter (1.38 Å) and one longer (1.79 Å) Ca(1)-Ta(1) bond length. There is one shorter (3.61 Å) and one longer (3.72 Å) Ca(1)-Ta(2) bond length. There is one shorter (1.48 Å) and one longer (1.70 Å) Ca(1)-Zn(1) bond length. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1), two equivalent Ta(2), and one Zn(1) atom. There is one shorter (3.79 Å) and one longer (3.83 Å) Ta(1)-Ta(2) bond length. The Ta(1)-Zn(1) bond length is 0.52 Å. In the second Ta site, Ta(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), two equivalent Ta(1), four equivalent Ta(2), and one Zn(1) atom. There are two shorter (3.02 Å) and two longer (3.78 Å) Ta(2)-Ta(2) bond lengths. The Ta(2)-Zn(1) bond length is 3.63 Å. Zn(1) is bonded in a single-bond geometry to two equivalent Ca(1), one Ta(1), and one Ta(2) atom.