data_LiZr2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.12
_cell_angle_alpha   103.51
_cell_angle_beta   103.51
_cell_angle_gamma   32.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Ge
_chemical_formula_sum   'Li1 Zr2 Ge1'
_cell_volume   81.6
_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
  Zr  Zr2  1  0.49  0.0  0.63  1.0
  Zr  Zr3  1  0.89  0.0  0.34  1.0
  Ge  Ge0  1  0.69  0.0  0.48  1.0

data_LiZr2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.12
_cell_length_c   5.53
_cell_angle_alpha   103.51
_cell_angle_beta   106.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Ge
_chemical_formula_sum   'Li1 Zr2 Ge1'
_cell_volume   81.6
_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
  Zr  Zr1  1  0.0  0.34  0.89  1.0
  Zr  Zr2  1  0.0  0.63  0.49  1.0
  Ge  Ge3  1  0.0  0.48  0.69  1.0

Li Zr Zr Ge
Li Zr Zr Ge 0 2 - o o 1 3 o o o 2 3 o o o 