data_Li2FeNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   147.89
_cell_angle_beta   127.35
_cell_angle_gamma   63.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeNi
_chemical_formula_sum   'Li2 Fe1 Ni1'
_cell_volume   49.06
_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  0.0  0.02  1.0
  Li  Li2  1  0.0  0.0  0.14  1.0
  Fe  Fe0  1  0.0  0.0  0.15  1.0
  Ni  Ni3  1  0.0  0.17  0.03  1.0

data_Li2FeNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.34
_cell_length_c   4.9
_cell_angle_alpha   116.33
_cell_angle_beta   106.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeNi
_chemical_formula_sum   'Li2 Fe1 Ni1'
_cell_volume   49.06
_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  0.33  0.98  0.33  1.0
  Li  Li1  1  0.86  0.86  0.86  1.0
  Fe  Fe2  1  0.85  0.85  0.85  1.0
  Ni  Ni3  1  0.97  0.14  0.14  1.0

Li Li Fe Ni
Li Li Fe Ni 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 