data_LiZrZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   5.62
_cell_angle_alpha   99.76
_cell_angle_beta   99.76
_cell_angle_gamma   37.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrZn2
_chemical_formula_sum   'Li1 Zr1 Zn2'
_cell_volume   69.7
_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  0.83  0.0  0.77  1.0
  Zn  Zn1  1  0.43  0.0  0.39  1.0
  Zn  Zn2  1  0.24  0.0  0.14  1.0

data_LiZrZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.57
_cell_length_c   5.62
_cell_angle_alpha   99.76
_cell_angle_beta   90.0
_cell_angle_gamma   108.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrZn2
_chemical_formula_sum   'Li1 Zr1 Zn2'
_cell_volume   69.7
_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  0.17  0.23  1.0
  Zn  Zn2  1  0.0  0.57  0.61  1.0
  Zn  Zn3  1  0.0  0.76  0.86  1.0

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