data_CaZrTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrTc2
_chemical_formula_sum   'Ca1 Zr1 Tc2'
_cell_volume   75.98
_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  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.59  1.0
  Tc  Tc1  1  0.68  0.0  0.46  1.0
  Tc  Tc2  1  0.68  0.0  0.71  1.0

data_CaZrTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrTc2
_chemical_formula_sum   'Ca1 Zr1 Tc2'
_cell_volume   75.98
_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  0.0  1.0
  Zr  Zr1  1  0.0  0.0  0.59  1.0
  Tc  Tc2  1  0.68  0.0  0.46  1.0
  Tc  Tc3  1  0.68  0.0  0.71  1.0

Ca Zr Tc Tc
Ca Zr Tc Tc 0 0 + + o 0 0 o + o 0 0 + o o 0 3 - o - 0 3 o o - 1 2 - o o 1 3 - o o 
CaZrTc2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaZrTc2 cluster. Ca(1) is bonded in a distorted single-bond geometry to one Tc(2) atom. The Ca(1)-Tc(2) bond length is 2.79 Å. Zr(1) is bonded in a distorted water-like geometry to one Tc(1) and one Tc(2) atom. The Zr(1)-Tc(1) bond length is 1.50 Å. The Zr(1)-Tc(2) bond length is 1.50 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a distorted single-bond geometry to one Zr(1) atom. In the second Tc site, Tc(2) is bonded in a distorted single-bond geometry to one Ca(1) and one Zr(1) atom.