data_Sn2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.62
_cell_angle_alpha   108.47
_cell_angle_beta   108.47
_cell_angle_gamma   41.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2IrSe
_chemical_formula_sum   'Sn2 Ir1 Se1'
_cell_volume   92.53
_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  Sn2  1  0.38  0.0  0.0  1.0
  Sn  Sn3  1  0.12  0.0  0.18  1.0
  Ir  Ir0  1  0.4  0.0  0.97  1.0
  Se  Se1  1  0.23  0.0  0.77  1.0

data_Sn2IrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   5.13
_cell_length_c   5.62
_cell_angle_alpha   108.47
_cell_angle_beta   90.0
_cell_angle_gamma   110.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2IrSe
_chemical_formula_sum   'Sn2 Ir1 Se1'
_cell_volume   92.53
_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  0.62  1.0  1.0
  Sn  Sn1  1  0.0  0.88  0.82  1.0
  Ir  Ir2  1  0.0  0.6  0.03  1.0
  Se  Se3  1  0.0  0.77  0.23  1.0

Sn Sn Ir Se