data_TaSi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   144.07
_cell_angle_beta   143.22
_cell_angle_gamma   52.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi2Ir
_chemical_formula_sum   'Ta1 Si2 Ir1'
_cell_volume   61.07
_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  0.0  0.0  0.34  1.0
  Si  Si1  1  0.0  0.0  0.61  1.0
  Si  Si2  1  0.72  0.0  0.29  1.0
  Ir  Ir0  1  0.0  0.76  0.84  1.0

data_TaSi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   3.53
_cell_length_c   5.59
_cell_angle_alpha   108.39
_cell_angle_beta   107.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi2Ir
_chemical_formula_sum   'Ta1 Si2 Ir1'
_cell_volume   61.07
_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  0.34  0.34  1.0
  Si  Si1  1  0.0  0.29  0.56  1.0
  Si  Si2  1  0.0  0.61  0.61  1.0
  Ir  Ir3  1  0.24  0.07  0.07  1.0

Ta Si Si Ir
Ta Si Si Ir 0 2 - o o 0 1 o o o 0 3 o - - 1 2 - o o 