data_TlNiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91
_cell_length_b   8.91
_cell_length_c   8.91
_cell_angle_alpha   18.7
_cell_angle_beta   18.7
_cell_angle_gamma   18.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiIr2
_chemical_formula_sum   'Tl1 Ni1 Ir2'
_cell_volume   63.45
_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  0.0  0.0  0.12  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.42  1.0
  Ir  Ir1  1  0.0  0.0  0.82  1.0

data_TlNiIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.01
_cell_length_b   2.89
_cell_length_c   8.91
_cell_angle_alpha   90.0
_cell_angle_beta   100.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlNiIr2
_chemical_formula_sum   'Tl2 Ni2 Ir4'
_cell_volume   126.9
_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
  Tl  Tl0  2  0.0  0.0  0.88  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.0  0.0  0.18  1.0
  Ir  Ir3  2  0.0  0.0  0.58  1.0

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