data_LiTc2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   2.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTc2Ag
_chemical_formula_sum   'Li1 Tc2 Ag1'
_cell_volume   60.02
_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  Li1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.25  0.3  0.3  1.0
  Tc  Tc3  1  0.25  0.7  0.3  1.0
  Ag  Ag0  1  0.5  0.0  0.0  1.0

data_LiTc2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.61
_cell_length_b   4.99
_cell_length_c   5.24
_cell_angle_alpha   118.44
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTc2Ag
_chemical_formula_sum   'Li1 Tc2 Ag1'
_cell_volume   60.02
_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
  Tc  Tc1  1  0.3  0.3  0.55  1.0
  Tc  Tc2  1  0.3  0.7  0.94  1.0
  Ag  Ag3  1  0.0  0.0  0.5  1.0

Li Tc Tc Ag
Li Tc Tc Ag 0 1 o o o 2 3 o + o 