data_TlSn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   148.32
_cell_angle_beta   126.99
_cell_angle_gamma   63.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSn2Ir
_chemical_formula_sum   'Tl1 Sn2 Ir1'
_cell_volume   91.79
_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  0.15  1.0
  Sn  Sn1  1  0.65  0.0  0.18  1.0
  Sn  Sn2  1  0.0  0.7  0.97  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0

data_TlSn2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.4
_cell_length_c   6.05
_cell_angle_alpha   116.51
_cell_angle_beta   105.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSn2Ir
_chemical_formula_sum   'Tl1 Sn2 Ir1'
_cell_volume   91.79
_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  0.85  0.85  0.85  1.0
  Sn  Sn1  1  0.03  0.73  0.73  1.0
  Sn  Sn2  1  0.47  0.82  0.47  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

Tl Sn Sn Ir