data_TlTe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.35
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   109.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlTe2Ir
_chemical_formula_sum   'Tl1 Te2 Ir1'
_cell_volume   129.49
_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  0.5  0.18  0.69  1.0
  Te  Te1  1  0.77  0.18  0.12  1.0
  Te  Te2  1  0.2  0.0  0.05  1.0
  Ir  Ir0  1  0.51  0.0  0.23  1.0

data_TlTe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.35
_cell_length_b   4.62
_cell_length_c   6.81
_cell_angle_alpha   109.14
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlTe2Ir
_chemical_formula_sum   'Tl1 Te2 Ir1'
_cell_volume   129.49
_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  0.82  0.5  0.31  1.0
  Te  Te1  1  0.0  0.8  0.95  1.0
  Te  Te2  1  0.82  0.23  0.88  1.0
  Ir  Ir3  1  0.0  0.49  0.77  1.0

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