data_LiZrSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   138.28
_cell_angle_beta   138.28
_cell_angle_gamma   60.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrSn2
_chemical_formula_sum   'Li1 Zr1 Sn2'
_cell_volume   86.18
_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  Zr3  1  0.07  0.0  0.51  1.0
  Sn  Sn1  1  0.0  0.07  0.51  1.0
  Sn  Sn2  1  0.0  0.0  0.02  1.0

data_LiZrSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   5.82
_cell_angle_alpha   110.86
_cell_angle_beta   110.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrSn2
_chemical_formula_sum   'Li1 Zr1 Sn2'
_cell_volume   86.18
_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  0.51  0.44  0.44  1.0
  Sn  Sn2  1  0.02  0.02  0.02  1.0
  Sn  Sn3  1  0.44  0.51  0.44  1.0

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