data_BaSn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   149.66
_cell_angle_beta   124.18
_cell_angle_gamma   64.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSn2Ir
_chemical_formula_sum   'Ba1 Sn2 Ir1'
_cell_volume   108.91
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.68  0.0  0.26  1.0
  Sn  Sn3  1  0.0  0.0  0.15  1.0
  Ir  Ir1  1  0.0  0.0  0.41  1.0

data_BaSn2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   6.0
_cell_length_c   6.41
_cell_angle_alpha   117.91
_cell_angle_beta   105.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSn2Ir
_chemical_formula_sum   'Ba1 Sn2 Ir1'
_cell_volume   108.91
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.41  0.74  0.41  1.0
  Sn  Sn2  1  0.85  0.85  0.85  1.0
  Ir  Ir3  1  0.59  0.59  0.59  1.0

Ba Sn Sn Ir
Ba Sn Sn Ir 0 2 o o o 1 3 + o o 2 3 o o o 