data_Tl2IrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   3.99
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   99.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2IrOs
_chemical_formula_sum   'Tl2 Ir1 Os1'
_cell_volume   88.17
_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  0.2  1.0  0.41  1.0
  Tl  Tl3  1  0.3  0.0  0.22  1.0
  Ir  Ir0  1  0.01  1.0  0.39  1.0
  Os  Os1  1  0.6  0.0  0.21  1.0

data_Tl2IrOs
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.87
_cell_length_b   3.99
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   99.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Tl2IrOs
_chemical_formula_sum   'Tl2 Ir1 Os1'
_cell_volume   88.17
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.2  0.5  0.41  1.0
  Tl  Tl1  1  0.3  0.5  0.22  1.0
  Ir  Ir2  1  0.01  0.5  0.39  1.0
  Os  Os3  1  0.6  0.5  0.21  1.0

Tl Tl Ir Os
Tl Tl Ir Os 0 2 o o o 1 3 o o o 