data_Li2ZrIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   2.87
_cell_angle_alpha   102.48
_cell_angle_beta   102.48
_cell_angle_gamma   120.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrIn
_chemical_formula_sum   'Li2 Zr1 In1'
_cell_volume   85.43
_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  0.92  0.32  0.29  1.0
  Li  Li2  1  0.92  0.68  0.29  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  In  In0  1  0.08  0.0  0.0  1.0

data_Li2ZrIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   5.55
_cell_length_c   6.19
_cell_angle_alpha   116.14
_cell_angle_beta   102.48
_cell_angle_gamma   91.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrIn
_chemical_formula_sum   'Li2 Zr1 In1'
_cell_volume   85.43
_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  0.61  0.32  0.23  1.0
  Li  Li1  1  0.98  0.68  0.6  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  In  In3  1  0.0  0.0  0.08  1.0

Li Li Zr In
Li Li Zr In 0 1 o o o 0 3 + o o 0 2 + o o 1 3 + + o 1 3 + + + 1 2 + + o 1 2 + + + 2 3 o o o 