data_LiCu2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   4.38
_cell_angle_alpha   128.02
_cell_angle_beta   128.02
_cell_angle_gamma   76.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2Tc
_chemical_formula_sum   'Li1 Cu2 Tc1'
_cell_volume   50.64
_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  Li2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.92  0.72  1.0
  Cu  Cu1  1  0.92  0.0  0.72  1.0
  Tc  Tc3  1  0.0  0.0  0.44  1.0

data_LiCu2Tc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   4.38
_cell_angle_alpha   90.0
_cell_angle_beta   128.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCu2Tc
_chemical_formula_sum   'Li2 Cu4 Tc2'
_cell_volume   101.28
_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
  Cu  Cu1  4  0.24  0.04  0.2  1.0
  Tc  Tc2  2  0.06  0.5  0.56  1.0

Li Cu Cu Tc
Li Cu Cu Tc 0 2 - o - 0 1 o - - 1 2 - + o 1 3 o + o 2 3 + o o 