data_Tl2GeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   4.67
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   102.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2GeIr
_chemical_formula_sum   'Tl2 Ge1 Ir1'
_cell_volume   87.31
_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  Tl2  1  0.11  0.33  0.13  1.0
  Tl  Tl3  1  0.99  0.33  0.47  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.05  0.0  0.8  1.0

data_Tl2GeIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.67
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   102.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2GeIr
_chemical_formula_sum   'Tl2 Ge1 Ir1'
_cell_volume   87.31
_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  0.11  0.33  0.13  1.0
  Tl  Tl1  1  0.99  0.33  0.47  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.05  0.0  0.8  1.0

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