data_LiZrZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   123.03
_cell_angle_beta   123.03
_cell_angle_gamma   84.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrZn2
_chemical_formula_sum   'Li1 Zr1 Zn2'
_cell_volume   61.17
_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  0.0  0.15  0.66  1.0
  Zn  Zn1  1  0.15  0.0  0.66  1.0
  Zn  Zn2  1  0.0  0.0  0.32  1.0

data_LiZrZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   4.5
_cell_angle_alpha   118.48
_cell_angle_beta   118.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrZn2
_chemical_formula_sum   'Li1 Zr1 Zn2'
_cell_volume   61.17
_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  0.48  0.15  0.48  1.0
  Zn  Zn2  1  0.34  0.0  0.48  1.0
  Zn  Zn3  1  0.68  0.0  0.68  1.0

Li Zr Zn Zn
Li Zr Zn Zn 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 