data_LiZrCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   3.5
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   92.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrCu2
_chemical_formula_sum   'Li1 Zr1 Cu2'
_cell_volume   60.86
_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  Li2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.86  0.0  0.07  1.0
  Cu  Cu0  1  0.18  0.75  0.83  1.0
  Cu  Cu1  1  0.37  0.75  0.31  1.0

data_LiZrCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   3.5
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   92.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrCu2
_chemical_formula_sum   'Li1 Zr1 Cu2'
_cell_volume   60.86
_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  0.0  1.0
  Zr  Zr1  1  0.86  0.0  0.07  1.0
  Cu  Cu2  1  0.18  0.75  0.83  1.0
  Cu  Cu3  1  0.37  0.75  0.31  1.0

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