data_SrIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   4.94
_cell_angle_alpha   114.33
_cell_angle_beta   114.33
_cell_angle_gamma   29.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrIr2Se
_chemical_formula_sum   'Sr1 Ir2 Se1'
_cell_volume   75.24
_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
  Sr  Sr3  1  0.61  0.0  0.23  1.0
  Ir  Ir0  1  0.44  0.0  0.53  1.0
  Ir  Ir1  1  0.78  0.0  0.94  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_SrIr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.94
_cell_length_c   5.85
_cell_angle_alpha   114.33
_cell_angle_beta   104.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrIr2Se
_chemical_formula_sum   'Sr1 Ir2 Se1'
_cell_volume   75.24
_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
  Sr  Sr0  1  0.0  0.23  0.61  1.0
  Ir  Ir1  1  0.0  0.53  0.44  1.0
  Ir  Ir2  1  0.0  0.94  0.78  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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