data_Li3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   153.5
_cell_angle_beta   61.19
_cell_angle_gamma   125.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Zr
_chemical_formula_sum   'Li3 Zr1'
_cell_volume   81.11
_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  0.76  0.75  1.0
  Li  Li1  1  0.4  0.49  0.98  1.0
  Li  Li2  1  0.0  0.0  0.61  1.0
  Zr  Zr3  1  0.4  0.0  0.89  1.0

data_Li3Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   5.54
_cell_length_c   6.09
_cell_angle_alpha   117.03
_cell_angle_beta   103.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Zr
_chemical_formula_sum   'Li3 Zr1'
_cell_volume   81.11
_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  0.39  0.39  1.0
  Li  Li1  1  0.09  0.51  0.11  1.0
  Li  Li2  1  0.76  0.01  0.01  1.0
  Zr  Zr3  1  0.6  0.11  0.72  1.0

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