data_Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   145.98
_cell_angle_beta   145.98
_cell_angle_gamma   48.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir
_chemical_formula_sum   Ir2
_cell_volume   32.09
_cell_formula_units_Z   2
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
  Ir  Ir0  1  0.0  0.0  0.23  1.0
  Ir  Ir1  1  0.0  0.0  0.31  1.0

data_Ir
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   4.69
_cell_angle_alpha   90.0
_cell_angle_beta   114.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Ir
_chemical_formula_sum   Ir4
_cell_volume   64.17
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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
  Ir  Ir0  4  0.04  0.0  0.04  1.0

Ir Ir
Ir Ir 0 1 o o o 