data_TaTlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.51
_cell_length_b   9.51
_cell_length_c   9.51
_cell_angle_alpha   17.99
_cell_angle_beta   17.99
_cell_angle_gamma   17.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTlIr2
_chemical_formula_sum   'Ta1 Tl1 Ir2'
_cell_volume   71.65
_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
  Ta  Ta2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.03  1.0
  Ir  Ir0  1  0.0  0.0  0.81  1.0
  Ir  Ir1  1  0.0  0.0  0.26  1.0

data_TaTlIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.15
_cell_length_b   2.97
_cell_length_c   9.51
_cell_angle_alpha   90.0
_cell_angle_beta   100.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaTlIr2
_chemical_formula_sum   'Ta2 Tl2 Ir4'
_cell_volume   143.3
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ta  Ta0  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.97  1.0
  Ir  Ir2  2  -0.0  0.0  0.19  1.0
  Ir  Ir3  2  0.0  0.0  0.74  1.0

Ta Tl Ir Ir
Ta Tl Ir Ir 0 1 o o o 0 2 o o - 0 3 o o o 1 2 o o - 1 3 o o o 