data_TlIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   2.88
_cell_length_c   9.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIr3
_chemical_formula_sum   'Tl1 Ir3'
_cell_volume   66.95
_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  0.67  1.0
  Ir  Ir0  1  1.0  0.66  0.2  1.0
  Ir  Ir1  1  1.0  0.66  0.13  1.0
  Ir  Ir2  1  0.0  0.0  0.0  1.0

data_TlIr3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.88
_cell_length_b   4.98
_cell_length_c   9.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlIr3
_chemical_formula_sum   'Tl2 Ir6'
_cell_volume   133.9
_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  0.67  1.0
  Ir  Ir1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.16  0.5  0.13  1.0
  Ir  Ir3  2  0.16  0.5  0.2  1.0

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