data_LiMgTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.62
_cell_length_b   4.61
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   104.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMgTc2
_chemical_formula_sum   'Li1 Mg1 Tc2'
_cell_volume   60.07
_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
  Mg  Mg1  1  0.66  0.0  0.49  1.0
  Tc  Tc2  1  0.64  0.3  0.75  1.0
  Tc  Tc3  1  0.68  0.3  0.22  1.0

data_LiMgTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   4.61
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   104.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMgTc2
_chemical_formula_sum   'Li1 Mg1 Tc2'
_cell_volume   60.07
_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
  Mg  Mg1  1  0.66  0.0  0.49  1.0
  Tc  Tc2  1  0.64  0.3  0.75  1.0
  Tc  Tc3  1  0.68  0.3  0.22  1.0

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