data_SnIrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   6.15
_cell_angle_alpha   111.35
_cell_angle_beta   111.35
_cell_angle_gamma   43.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnIrSe2
_chemical_formula_sum   'Sn1 Ir1 Se2'
_cell_volume   99.19
_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
  Sn  Sn3  1  0.94  0.0  0.54  1.0
  Ir  Ir0  1  0.32  0.0  0.54  1.0
  Se  Se1  1  0.07  0.0  0.28  1.0
  Se  Se2  1  0.99  0.0  0.78  1.0

data_SnIrSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   5.03
_cell_length_c   6.15
_cell_angle_alpha   111.35
_cell_angle_beta   90.0
_cell_angle_gamma   111.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnIrSe2
_chemical_formula_sum   'Sn1 Ir1 Se2'
_cell_volume   99.19
_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
  Sn  Sn0  1  0.0  0.06  0.46  1.0
  Ir  Ir1  1  0.0  0.68  0.46  1.0
  Se  Se2  1  0.0  0.01  0.22  1.0
  Se  Se3  1  0.0  0.93  0.72  1.0

Sn Ir Se Se