data_IrRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   30.35
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRu2Se
_chemical_formula_sum   'Ir1 Ru2 Se1'
_cell_volume   59.72
_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  0.98  0.0  0.7  1.0
  Ru  Ru1  1  0.0  0.0  0.73  1.0
  Ru  Ru2  1  0.98  0.0  0.31  1.0
  Se  Se3  1  0.0  0.0  0.13  1.0

data_IrRu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   3.95
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   105.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRu2Se
_chemical_formula_sum   'Ir1 Ru2 Se1'
_cell_volume   59.72
_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
  Ru  Ru0  1  0.27  0.0  0.27  1.0
  Ir  Ir1  1  0.3  0.98  0.3  1.0
  Ru  Ru2  1  0.69  0.98  0.69  1.0
  Se  Se3  1  0.87  0.0  0.87  1.0

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