data_Sn2AsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   7.68
_cell_angle_alpha   98.65
_cell_angle_beta   98.65
_cell_angle_gamma   49.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2AsIr
_chemical_formula_sum   'Sn2 As1 Ir1'
_cell_volume   85.31
_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  0.99  0.0  0.07  1.0
  Sn  Sn3  1  0.75  0.0  0.51  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.87  0.0  0.79  1.0

data_Sn2AsIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.86
_cell_length_c   7.68
_cell_angle_alpha   98.65
_cell_angle_beta   90.0
_cell_angle_gamma   114.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2AsIr
_chemical_formula_sum   'Sn2 As1 Ir1'
_cell_volume   85.31
_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  0.01  0.93  1.0
  Sn  Sn1  1  0.0  0.25  0.49  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.13  0.21  1.0

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