data_TeAs2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   3.07
_cell_angle_alpha   100.4
_cell_angle_beta   100.4
_cell_angle_gamma   118.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAs2Ir
_chemical_formula_sum   'Te1 As2 Ir1'
_cell_volume   77.07
_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
  Te  Te3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.88  0.37  0.44  1.0
  As  As1  1  0.88  0.63  0.44  1.0
  Ir  Ir2  1  0.83  0.0  0.0  1.0

data_TeAs2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.41
_cell_length_c   5.52
_cell_angle_alpha   115.78
_cell_angle_beta   100.4
_cell_angle_gamma   101.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAs2Ir
_chemical_formula_sum   'Te1 As2 Ir1'
_cell_volume   77.07
_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
  Te  Te0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.07  0.63  0.51  1.0
  As  As2  1  0.8  0.37  0.24  1.0
  Ir  Ir3  1  0.0  0.0  0.83  1.0

Te As As Ir