data_SnMoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.89
_cell_angle_alpha   98.88
_cell_angle_beta   98.88
_cell_angle_gamma   34.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnMoIr2
_chemical_formula_sum   'Sn1 Mo1 Ir2'
_cell_volume   65.36
_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  0.77  0.0  0.07  1.0
  Mo  Mo2  1  0.3  0.0  0.61  1.0
  Ir  Ir0  1  0.27  0.0  0.09  1.0
  Ir  Ir1  1  0.75  0.0  0.47  1.0

data_SnMoIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.88
_cell_length_c   4.89
_cell_angle_alpha   98.88
_cell_angle_beta   90.0
_cell_angle_gamma   107.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnMoIr2
_chemical_formula_sum   'Sn1 Mo1 Ir2'
_cell_volume   65.36
_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  0.23  0.93  1.0
  Mo  Mo1  1  0.0  0.7  0.39  1.0
  Ir  Ir2  1  0.0  0.25  0.53  1.0
  Ir  Ir3  1  0.0  0.73  0.91  1.0

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