data_TlTeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   139.07
_cell_angle_beta   139.07
_cell_angle_gamma   59.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlTeIr2
_chemical_formula_sum   'Tl1 Te1 Ir2'
_cell_volume   76.5
_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  0.97  0.0  0.45  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.91  1.0
  Ir  Ir1  1  0.0  0.97  0.45  1.0

data_TlTeIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   5.65
_cell_angle_alpha   110.46
_cell_angle_beta   110.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlTeIr2
_chemical_formula_sum   'Tl1 Te1 Ir2'
_cell_volume   76.5
_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  0.45  0.48  0.48  1.0
  Te  Te1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.48  0.45  0.48  1.0
  Ir  Ir3  1  0.91  0.91  0.91  1.0

Tl Te Ir Ir
Tl Te Ir Ir 0 3 + - o 1 2 o o - 