data_Ir3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   116.65
_cell_angle_beta   116.65
_cell_angle_gamma   116.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir3Se
_chemical_formula_sum   'Ir3 Se1'
_cell_volume   62.23
_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
  Ir  Ir0  1  0.0  0.51  0.95  1.0
  Ir  Ir1  1  0.18  0.74  0.95  1.0
  Ir  Ir2  1  0.82  0.74  0.95  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Ir3Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   116.65
_cell_angle_beta   100.67
_cell_angle_gamma   100.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir3Se
_chemical_formula_sum   'Ir3 Se1'
_cell_volume   62.23
_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
  Ir  Ir0  1  0.95  0.12  0.2  1.0
  Ir  Ir1  1  0.95  0.77  0.2  1.0
  Ir  Ir2  1  0.95  0.95  0.43  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ir Ir Ir Se
Ir Ir Ir Se 0 1 o o o 2 3 + + + 