data_SnSb2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   125.83
_cell_angle_beta   125.83
_cell_angle_gamma   80.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnSb2Ir
_chemical_formula_sum   'Sn1 Sb2 Ir1'
_cell_volume   89.29
_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  Sb1  1  0.0  0.37  0.99  1.0
  Sb  Sb2  1  0.37  0.0  0.99  1.0
  Ir  Ir0  1  0.0  0.0  0.98  1.0

data_SnSb2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.7
_cell_length_b   6.7
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   130.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SnSb2Ir
_chemical_formula_sum   'Sn2 Sb4 Ir2'
_cell_volume   178.58
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Sb  Sb1  4  0.32  0.32  0.62  1.0
  Ir  Ir2  2  0.0  0.0  0.98  1.0

Sn Sb Sb Ir