data_LiNiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   154.73
_cell_angle_beta   154.73
_cell_angle_gamma   36.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiIr
_chemical_formula_sum   'Li1 Ni1 Ir1'
_cell_volume   39.78
_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  0.8  1.0
  Ni  Ni2  1  0.0  0.0  0.56  1.0
  Ir  Ir0  1  0.0  0.0  0.09  1.0

data_LiNiIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   108.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiNiIr
_chemical_formula_sum   'Li2 Ni2 Ir2'
_cell_volume   79.55
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.3  0.5  0.8  1.0
  Ni  Ni1  2  0.06  0.5  0.56  1.0
  Ir  Ir2  2  0.09  0.0  0.09  1.0

Li Ni Ir