data_TlAs2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAs2Ir
_chemical_formula_sum   'Tl1 As2 Ir1'
_cell_volume   83.07
_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  0.52  0.52  0.54  1.0
  As  As0  1  0.0  0.0  0.17  1.0
  As  As1  1  0.52  0.52  0.71  1.0
  Ir  Ir2  1  0.0  0.0  0.06  1.0

data_TlAs2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlAs2Ir
_chemical_formula_sum   'Tl2 As4 Ir2'
_cell_volume   166.14
_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
  Tl  Tl0  2  0.02  0.5  0.54  1.0
  As  As1  2  0.0  0.0  0.17  1.0
  As  As2  2  0.02  0.5  0.71  1.0
  Ir  Ir3  2  0.0  0.0  0.06  1.0

Tl As As Ir
Tl As As Ir 0 2 o o o 1 3 o o o 