data_TlIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.93
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIr2Se
_chemical_formula_sum   'Tl1 Ir2 Se1'
_cell_volume   74.23
_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  0.5  0.97  0.95  1.0
  Ir  Ir0  1  0.0  0.0  0.16  1.0
  Ir  Ir1  1  0.5  0.97  0.75  1.0
  Se  Se2  1  0.0  0.0  0.57  1.0

data_TlIr2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.93
_cell_length_b   3.0
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TlIr2Se
_chemical_formula_sum   'Tl1 Ir2 Se1'
_cell_volume   74.23
_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  0.97  0.0  0.95  1.0
  Ir  Ir1  1  0.0  0.5  0.16  1.0
  Ir  Ir2  1  0.97  0.0  0.75  1.0
  Se  Se3  1  0.0  0.5  0.57  1.0

Tl Ir Ir Se