data_Li2ZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.7
_cell_length_b   4.23
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrCu
_chemical_formula_sum   'Li2 Zr1 Cu1'
_cell_volume   66.04
_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  0.35  0.12  0.23  1.0
  Li  Li2  1  0.35  0.12  0.54  1.0
  Zr  Zr3  1  0.0  0.0  0.88  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_Li2ZrCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   4.23
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrCu
_chemical_formula_sum   'Li2 Zr1 Cu1'
_cell_volume   66.04
_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  0.35  0.12  0.23  1.0
  Li  Li1  1  0.35  0.12  0.54  1.0
  Zr  Zr2  1  0.0  0.0  0.88  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

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