data_LiNi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   4.01
_cell_length_c   4.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Ir
_chemical_formula_sum   'Li1 Ni2 Ir1'
_cell_volume   47.09
_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
  Ni  Ni2  1  0.0  0.0  0.05  1.0
  Ni  Ni3  1  0.43  0.0  0.05  1.0
  Ir  Ir0  1  0.43  0.0  0.0  1.0

data_LiNi2Ir
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.86
_cell_length_b   4.01
_cell_length_c   4.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiNi2Ir
_chemical_formula_sum   'Li1 Ni2 Ir1'
_cell_volume   47.09
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.05  1.0
  Ni  Ni2  1  0.43  0.0  0.05  1.0
  Ir  Ir3  1  0.43  0.0  0.0  1.0

Li Ni Ni Ir
Li Ni Ni Ir 0 1 o o o 2 3 o o o 