data_LiFe2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   4.56
_cell_angle_alpha   93.03
_cell_angle_beta   93.03
_cell_angle_gamma   34.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2Tc
_chemical_formula_sum   'Li1 Fe2 Tc1'
_cell_volume   46.4
_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
  Fe  Fe0  1  0.96  0.0  0.07  1.0
  Fe  Fe1  1  0.83  0.0  0.49  1.0
  Tc  Tc3  1  0.89  0.0  0.28  1.0

data_LiFe2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.53
_cell_length_b   4.21
_cell_length_c   4.56
_cell_angle_alpha   93.03
_cell_angle_beta   90.0
_cell_angle_gamma   107.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2Tc
_chemical_formula_sum   'Li1 Fe2 Tc1'
_cell_volume   46.4
_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
  Fe  Fe1  1  0.0  0.04  0.93  1.0
  Fe  Fe2  1  0.0  0.17  0.51  1.0
  Tc  Tc3  1  0.0  0.11  0.72  1.0

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