data_SnSbIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   138.67
_cell_angle_beta   138.67
_cell_angle_gamma   59.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnSbIr2
_chemical_formula_sum   'Sn1 Sb1 Ir2'
_cell_volume   73.39
_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  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.0  0.95  0.4  1.0
  Ir  Ir0  1  0.95  0.0  0.4  1.0
  Ir  Ir1  1  0.0  0.0  0.8  1.0

data_SnSbIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   5.54
_cell_angle_alpha   110.67
_cell_angle_beta   110.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnSbIr2
_chemical_formula_sum   'Sn1 Sb1 Ir2'
_cell_volume   73.39
_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  0.0  0.0  1.0
  Sb  Sb1  1  0.45  0.4  0.45  1.0
  Ir  Ir2  1  0.4  0.45  0.45  1.0
  Ir  Ir3  1  0.8  0.8  0.8  1.0

Sn Sb Ir Ir
Sn Sb Ir Ir 0 3 o o - 1 2 - + o 