data_TlTe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   4.45
_cell_angle_alpha   106.51
_cell_angle_beta   106.51
_cell_angle_gamma   109.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlTe2Ir
_chemical_formula_sum   'Tl1 Te2 Ir1'
_cell_volume   99.04
_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  1.0  0.0  0.0  1.0
  Te  Te1  1  0.4  0.14  0.93  1.0
  Te  Te2  1  0.4  0.86  0.93  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0

data_TlTe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   109.87
_cell_angle_beta   106.51
_cell_angle_gamma   106.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlTe2Ir
_chemical_formula_sum   'Tl1 Te2 Ir1'
_cell_volume   99.04
_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  0.0  1.0  0.0  1.0
  Te  Te1  1  0.93  0.4  0.14  1.0
  Te  Te2  1  0.93  0.4  0.86  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

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