data_LiNiRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   150.09
_cell_angle_beta   130.24
_cell_angle_gamma   59.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiRh2
_chemical_formula_sum   'Li1 Ni1 Rh2'
_cell_volume   54.52
_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
  Ni  Ni1  1  0.0  0.0  0.56  1.0
  Rh  Rh2  1  0.0  0.21  0.05  1.0
  Rh  Rh3  1  0.35  0.0  0.51  1.0

data_LiNiRh2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.41
_cell_length_c   5.25
_cell_angle_alpha   114.88
_cell_angle_beta   104.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiRh2
_chemical_formula_sum   'Li1 Ni1 Rh2'
_cell_volume   54.52
_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
  Ni  Ni1  1  0.0  0.56  0.56  1.0
  Rh  Rh2  1  0.0  0.51  0.15  1.0
  Rh  Rh3  1  0.79  0.85  0.85  1.0

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