data_Li2CuNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.58
_cell_angle_alpha   98.92
_cell_angle_beta   98.92
_cell_angle_gamma   32.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuNi
_chemical_formula_sum   'Li2 Cu1 Ni1'
_cell_volume   49.36
_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  0.86  0.0  0.49  1.0
  Li  Li2  1  0.34  0.0  0.17  1.0
  Cu  Cu0  1  0.56  0.0  0.3  1.0
  Ni  Ni3  1  0.99  0.0  0.33  1.0

data_Li2CuNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.53
_cell_length_b   4.5
_cell_length_c   4.58
_cell_angle_alpha   98.92
_cell_angle_beta   90.0
_cell_angle_gamma   106.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuNi
_chemical_formula_sum   'Li2 Cu1 Ni1'
_cell_volume   49.36
_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  0.14  0.51  1.0
  Li  Li1  1  0.0  0.66  0.83  1.0
  Cu  Cu2  1  0.0  0.44  0.7  1.0
  Ni  Ni3  1  0.0  0.01  0.67  1.0

Li Li Cu Ni
Li Li Cu Ni 0 3 o o o 1 2 o o o 