data_Tl2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   122.18
_cell_angle_beta   122.18
_cell_angle_gamma   86.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2IrSe
_chemical_formula_sum   'Tl2 Ir1 Se1'
_cell_volume   87.2
_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  0.44  0.0  0.84  1.0
  Tl  Tl3  1  0.0  0.0  0.68  1.0
  Ir  Ir0  1  0.0  0.44  0.84  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Tl2IrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   5.04
_cell_angle_alpha   118.91
_cell_angle_beta   118.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2IrSe
_chemical_formula_sum   'Tl2 Ir1 Se1'
_cell_volume   87.2
_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  0.16  0.0  0.6  1.0
  Tl  Tl1  1  0.32  0.0  0.32  1.0
  Ir  Ir2  1  0.6  0.44  0.6  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Tl Tl Ir Se