data_Li2TaGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   2.73
_cell_length_c   9.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaGe
_chemical_formula_sum   'Li2 Ta1 Ge1'
_cell_volume   66.59
_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  0.58  0.0  0.2  1.0
  Li  Li2  1  0.58  0.0  0.28  1.0
  Ta  Ta3  1  0.0  0.0  0.74  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_Li2TaGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   2.73
_cell_length_c   9.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaGe
_chemical_formula_sum   'Li2 Ta1 Ge1'
_cell_volume   66.59
_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  0.58  0.0  0.2  1.0
  Li  Li1  1  0.58  0.0  0.28  1.0
  Ta  Ta2  1  0.0  0.0  0.74  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

Li Li Ta Ge
Li Li Ta Ge 0 1 o o o 0 3 + o o 0 3 o o o 1 3 + o o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 o o + 3 3 o + o 3 3 + o o 