data_SiTeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   6.52
_cell_angle_alpha   99.01
_cell_angle_beta   99.01
_cell_angle_gamma   45.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTeIr2
_chemical_formula_sum   'Si1 Te1 Ir2'
_cell_volume   69.74
_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
  Si  Si2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.04  0.0  0.21  1.0
  Ir  Ir0  1  0.06  0.0  0.2  1.0
  Ir  Ir1  1  0.01  0.0  0.22  1.0

data_SiTeIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   3.9
_cell_length_c   6.52
_cell_angle_alpha   99.01
_cell_angle_beta   90.0
_cell_angle_gamma   112.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTeIr2
_chemical_formula_sum   'Si1 Te1 Ir2'
_cell_volume   69.74
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.0  0.96  0.79  1.0
  Ir  Ir2  1  0.0  0.94  0.8  1.0
  Ir  Ir3  1  0.0  0.99  0.78  1.0

Si Te Ir Ir