data_LiY2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY2Tc
_chemical_formula_sum   'Li1 Y2 Tc1'
_cell_volume   95.74
_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
  Y  Y2  1  0.7  0.75  0.55  1.0
  Y  Y3  1  0.71  0.75  0.31  1.0
  Tc  Tc1  1  0.96  0.0  0.93  1.0

data_LiY2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY2Tc
_chemical_formula_sum   'Li1 Y2 Tc1'
_cell_volume   95.74
_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
  Y  Y1  1  0.7  0.75  0.55  1.0
  Y  Y2  1  0.71  0.75  0.31  1.0
  Tc  Tc3  1  0.96  0.0  0.93  1.0

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