data_SiIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   6.29
_cell_angle_alpha   99.35
_cell_angle_beta   99.35
_cell_angle_gamma   44.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiIr2Se
_chemical_formula_sum   'Si1 Ir2 Se1'
_cell_volume   64.38
_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
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.95  0.0  0.97  1.0
  Ir  Ir1  1  0.03  0.0  0.23  1.0
  Se  Se2  1  0.99  0.0  0.1  1.0

data_SiIr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   3.84
_cell_length_c   6.29
_cell_angle_alpha   99.35
_cell_angle_beta   90.0
_cell_angle_gamma   112.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiIr2Se
_chemical_formula_sum   'Si1 Ir2 Se1'
_cell_volume   64.38
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.05  0.03  1.0
  Ir  Ir2  1  0.0  0.97  0.77  1.0
  Se  Se3  1  0.0  0.01  0.9  1.0

Si Ir Ir Se
Si Ir Ir Se 0 1 - o - 0 3 - o o 2 3 - o o 