data_Li2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   150.15
_cell_angle_beta   127.52
_cell_angle_gamma   61.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Zr
_chemical_formula_sum   'Li2 Zr1'
_cell_volume   58.65
_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  0.02  1.0
  Li  Li1  1  0.0  0.0  0.11  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0

data_Li2Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.7
_cell_length_c   5.31
_cell_angle_alpha   116.24
_cell_angle_beta   104.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Zr
_chemical_formula_sum   'Li2 Zr1'
_cell_volume   58.65
_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  0.02  0.02  1.0
  Li  Li1  1  0.0  0.11  0.11  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0

Li Li Zr