data_LiZr2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   3.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Tc
_chemical_formula_sum   'Li1 Zr2 Tc1'
_cell_volume   72.44
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.32  0.0  0.68  1.0
  Zr  Zr3  1  0.0  0.32  0.68  1.0
  Tc  Tc1  1  0.32  0.32  0.0  1.0

data_LiZr2Tc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.56
_cell_length_b   6.56
_cell_length_c   3.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZr2Tc
_chemical_formula_sum   'Li2 Zr4 Tc2'
_cell_volume   144.87
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Zr  Zr1  4  0.16  0.16  0.68  1.0
  Tc  Tc2  2  0.32  0.0  0.0  1.0

Li Zr Zr Tc
Li Zr Zr Tc 0 1 o o - 0 2 o o - 0 3 o o o 1 2 o o o 1 3 o o + 2 3 o o + 
LiZr2Tc crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LiZr2Tc clusters. Li(1) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one Tc(1) atom. Both Li(1)-Zr(1) bond lengths are 1.82 Å. The Li(1)-Tc(1) bond length is 2.09 Å. Zr(1) is bonded in a 2-coordinate geometry to one Li(1) and one Tc(1) atom. The Zr(1)-Tc(1) bond length is 1.82 Å. Tc(1) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Zr(1) atoms.