data_TlSiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   6.02
_cell_angle_alpha   98.54
_cell_angle_beta   98.54
_cell_angle_gamma   38.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSiIr2
_chemical_formula_sum   'Tl1 Si1 Ir2'
_cell_volume   74.31
_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
  Tl  Tl3  1  0.48  0.0  0.61  1.0
  Si  Si2  1  0.59  0.0  0.97  1.0
  Ir  Ir0  1  0.16  0.0  0.28  1.0
  Ir  Ir1  1  0.98  0.0  0.06  1.0

data_TlSiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.46
_cell_length_c   6.02
_cell_angle_alpha   98.54
_cell_angle_beta   90.0
_cell_angle_gamma   109.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSiIr2
_chemical_formula_sum   'Tl1 Si1 Ir2'
_cell_volume   74.31
_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
  Tl  Tl0  1  0.0  0.52  0.39  1.0
  Si  Si1  1  0.0  0.41  0.03  1.0
  Ir  Ir2  1  0.0  0.02  0.94  1.0
  Ir  Ir3  1  0.0  0.84  0.72  1.0

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