data_LiZr2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   3.13
_cell_angle_alpha   97.86
_cell_angle_beta   97.86
_cell_angle_gamma   121.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2In
_chemical_formula_sum   'Li1 Zr2 In1'
_cell_volume   85.46
_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
  Zr  Zr2  1  0.97  0.52  0.5  1.0
  Zr  Zr3  1  0.97  0.48  0.5  1.0
  In  In0  1  0.81  0.0  0.0  1.0

data_LiZr2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.62
_cell_length_c   5.78
_cell_angle_alpha   114.28
_cell_angle_beta   97.86
_cell_angle_gamma   106.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2In
_chemical_formula_sum   'Li1 Zr2 In1'
_cell_volume   85.46
_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  0.03  0.52  0.49  1.0
  Zr  Zr2  1  0.98  0.48  0.44  1.0
  In  In3  1  0.0  0.0  0.81  1.0

Li Zr Zr In