data_[Li1Zr1In2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Zr  1.3300  1.5500  0.8600
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.2663]
_cell_length_b [4.5076]
_cell_length_c [6.1143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [LiZrIn2]
_chemical_formula_sum '[Li1 Zr1 In2]'
_cell_volume [90.0222]
_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  0.0000  0.0000  0.4882  1
  Zr  Zr1  1  0.5000  0.5000  0.7698  1
  In  In2  1  0.0000  0.0000  0.9649  1
  In  In3  1  0.5000  0.5000  0.2770  1
]