data_TaSiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.85
_cell_length_b   8.85
_cell_length_c   8.85
_cell_angle_alpha   18.39
_cell_angle_beta   18.39
_cell_angle_gamma   18.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSiIr2
_chemical_formula_sum   'Ta1 Si1 Ir2'
_cell_volume   60.36
_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
  Ta  Ta3  1  0.0  0.0  0.47  1.0
  Si  Si2  1  0.0  0.0  0.94  1.0
  Ir  Ir0  1  0.0  0.0  0.09  1.0
  Ir  Ir1  1  0.0  0.0  0.77  1.0

data_TaSiIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.9
_cell_length_b   2.83
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   100.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaSiIr2
_chemical_formula_sum   'Ta2 Si2 Ir4'
_cell_volume   120.73
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.53  1.0
  Si  Si1  2  0.0  0.0  0.06  1.0
  Ir  Ir2  2  0.0  0.0  0.23  1.0
  Ir  Ir3  2  0.0  0.0  0.91  1.0

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