data_LiGePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.02
_cell_length_b   9.02
_cell_length_c   9.02
_cell_angle_alpha   18.02
_cell_angle_beta   18.02
_cell_angle_gamma   18.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGePt2
_chemical_formula_sum   'Li1 Ge1 Pt2'
_cell_volume   61.23
_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
  Ge  Ge0  1  0.0  0.0  0.3  1.0
  Pt  Pt2  1  0.0  0.0  0.72  1.0
  Pt  Pt3  1  0.0  0.0  0.88  1.0

data_LiGePt2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.89
_cell_length_b   2.82
_cell_length_c   9.02
_cell_angle_alpha   90.0
_cell_angle_beta   100.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiGePt2
_chemical_formula_sum   'Li2 Ge2 Pt4'
_cell_volume   122.46
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ge  Ge1  2  0.0  0.0  0.7  1.0
  Pt  Pt2  2  0.0  0.0  0.12  1.0
  Pt  Pt3  2  0.0  0.0  0.28  1.0

Li Ge Pt Pt
Li Ge Pt Pt 0 3 o o - 0 1 o o o 1 1 o + - 1 1 + - o 1 1 + o - 2 3 o o o 