data_LiZr2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   145.14
_cell_angle_beta   132.32
_cell_angle_gamma   60.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Tc
_chemical_formula_sum   'Li1 Zr2 Tc1'
_cell_volume   75.62
_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  0.14  1.0
  Zr  Zr2  1  0.0  0.0  0.48  1.0
  Zr  Zr3  1  0.69  0.0  0.42  1.0
  Tc  Tc1  1  0.0  0.28  0.51  1.0

data_LiZr2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.57
_cell_length_c   5.65
_cell_angle_alpha   113.84
_cell_angle_beta   107.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Tc
_chemical_formula_sum   'Li1 Zr2 Tc1'
_cell_volume   75.62
_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  0.86  0.86  0.86  1.0
  Zr  Zr1  1  0.28  0.58  0.28  1.0
  Zr  Zr2  1  0.52  0.52  0.52  1.0
  Tc  Tc3  1  0.49  0.78  0.78  1.0

Li Zr Zr Tc
Li Zr Zr Tc 0 3 o o o 1 3 o o o 1 2 - o o 