data_TlAg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   143.98
_cell_angle_beta   128.49
_cell_angle_gamma   64.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAg2Ir
_chemical_formula_sum   'Tl1 Ag2 Ir1'
_cell_volume   73.54
_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  0.37  0.24  1.0
  Ag  Ag0  1  0.0  0.0  0.21  1.0
  Ag  Ag1  1  0.68  0.0  0.34  1.0
  Ir  Ir2  1  0.0  0.0  0.64  1.0

data_TlAg2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.74
_cell_length_c   5.45
_cell_angle_alpha   115.75
_cell_angle_beta   108.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAg2Ir
_chemical_formula_sum   'Tl1 Ag2 Ir1'
_cell_volume   73.54
_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  0.76  0.12  0.12  1.0
  Ag  Ag1  1  0.34  0.66  0.34  1.0
  Ag  Ag2  1  0.79  0.79  0.79  1.0
  Ir  Ir3  1  0.36  0.36  0.36  1.0

Tl Ag Ag Ir