data_TlAs2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.27
_cell_length_b   7.27
_cell_length_c   7.27
_cell_angle_alpha   30.8
_cell_angle_beta   30.8
_cell_angle_gamma   30.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAs2Ir
_chemical_formula_sum   'Tl1 As2 Ir1'
_cell_volume   89.46
_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  0.38  1.0
  As  As0  1  0.0  0.0  0.76  1.0
  As  As1  1  0.0  0.0  0.01  1.0
  Ir  Ir2  1  0.0  0.0  0.0  1.0

data_TlAs2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.69
_cell_length_b   3.86
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   107.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlAs2Ir
_chemical_formula_sum   'Tl2 As4 Ir2'
_cell_volume   178.93
_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  0.0  0.0  0.62  1.0
  As  As1  2  -0.0  0.0  0.99  1.0
  As  As2  2  -0.0  0.0  0.24  1.0
  Ir  Ir3  2  0.0  0.0  0.0  1.0

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