data_LiPIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   146.2
_cell_angle_beta   141.45
_cell_angle_gamma   52.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPIr
_chemical_formula_sum   'Li1 P1 Ir1'
_cell_volume   43.0
_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  0.01  1.0
  P  P2  1  0.0  0.0  0.25  1.0
  Ir  Ir0  1  0.0  0.0  0.69  1.0

data_LiPIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   3.3
_cell_length_c   5.0
_cell_angle_alpha   109.28
_cell_angle_beta   106.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPIr
_chemical_formula_sum   'Li1 P1 Ir1'
_cell_volume   43.0
_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  0.01  0.01  1.0
  P  P1  1  0.0  0.25  0.25  1.0
  Ir  Ir2  1  0.0  0.69  0.69  1.0

Li P Ir