data_TaSnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   2.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSnIr2
_chemical_formula_sum   'Ta1 Sn1 Ir2'
_cell_volume   66.98
_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
  Ta  Ta3  1  0.95  0.0  0.0  1.0
  Sn  Sn2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.48  0.08  0.48  1.0
  Ir  Ir1  1  0.48  0.92  0.48  1.0

data_TaSnIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   104.91
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSnIr2
_chemical_formula_sum   'Ta1 Sn1 Ir2'
_cell_volume   66.98
_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
  Ta  Ta0  1  0.0  0.95  0.0  1.0
  Sn  Sn1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.48  0.48  0.08  1.0
  Ir  Ir3  1  0.48  0.48  0.92  1.0

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