data_TlIrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   144.43
_cell_angle_beta   116.89
_cell_angle_gamma   74.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIrSe2
_chemical_formula_sum   'Tl1 Ir1 Se2'
_cell_volume   105.16
_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  0.7  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.09  0.09  1.0
  Se  Se2  1  0.81  0.0  0.62  1.0

data_TlIrSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   63.11
_cell_angle_beta   72.22
_cell_angle_gamma   72.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIrSe2
_chemical_formula_sum   'Tl1 Ir1 Se2'
_cell_volume   105.16
_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  0.0  -0.0  0.7  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.19  0.62  1.0
  Se  Se3  1  0.09  -0.0  0.99  1.0

Tl Ir Se Se