data_LiCu2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   4.31
_cell_angle_alpha   129.68
_cell_angle_beta   129.68
_cell_angle_gamma   73.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2Ni
_chemical_formula_sum   'Li1 Cu2 Ni1'
_cell_volume   46.24
_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
  Cu  Cu0  1  0.0  0.83  0.72  1.0
  Cu  Cu1  1  0.83  0.0  0.72  1.0
  Ni  Ni3  1  0.0  0.0  0.44  1.0

data_LiCu2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   4.31
_cell_angle_alpha   90.0
_cell_angle_beta   126.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCu2Ni
_chemical_formula_sum   'Li2 Cu4 Ni2'
_cell_volume   92.48
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cu  Cu1  4  0.08  0.08  0.89  1.0
  Ni  Ni2  2  0.0  0.0  0.44  1.0

Li Cu Cu Ni