data_LiFeNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   4.47
_cell_angle_alpha   96.8
_cell_angle_beta   96.8
_cell_angle_gamma   32.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeNi2
_chemical_formula_sum   'Li1 Fe1 Ni2'
_cell_volume   43.15
_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  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.81  0.0  0.22  1.0
  Ni  Ni2  1  0.59  0.0  0.29  1.0
  Ni  Ni3  1  0.04  0.0  0.14  1.0

data_LiFeNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.38
_cell_length_b   4.26
_cell_length_c   4.47
_cell_angle_alpha   96.8
_cell_angle_beta   90.0
_cell_angle_gamma   106.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeNi2
_chemical_formula_sum   'Li1 Fe1 Ni2'
_cell_volume   43.15
_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
  Fe  Fe1  1  0.0  0.19  0.78  1.0
  Ni  Ni2  1  0.0  0.41  0.71  1.0
  Ni  Ni3  1  0.0  0.96  0.86  1.0

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