data_Li2ZrSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.54
_cell_length_b   10.54
_cell_length_c   10.54
_cell_angle_alpha   16.9
_cell_angle_beta   16.9
_cell_angle_gamma   16.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrSn
_chemical_formula_sum   'Li2 Zr1 Sn1'
_cell_volume   86.4
_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  0.52  1.0
  Li  Li1  1  0.0  0.0  0.65  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.0  0.0  0.59  1.0

data_Li2ZrSn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.37
_cell_length_b   3.1
_cell_length_c   10.54
_cell_angle_alpha   90.0
_cell_angle_beta   99.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2ZrSn
_chemical_formula_sum   'Li4 Zr2 Sn2'
_cell_volume   172.81
_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  0.35  1.0
  Li  Li1  2  0.0  0.0  0.48  1.0
  Zr  Zr2  2  0.0  0.0  0.0  1.0
  Sn  Sn3  2  0.0  0.0  0.41  1.0

Li Li Zr Sn
Li Li Zr Sn 0 3 o o o 1 3 o o o 2 2 o + - 2 2 + - o 2 2 + o - 