data_Si2TeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.27
_cell_angle_alpha   107.74
_cell_angle_beta   107.74
_cell_angle_gamma   110.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2TeIr
_chemical_formula_sum   'Si2 Te1 Ir1'
_cell_volume   73.08
_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  Si1  1  0.18  0.09  0.8  1.0
  Si  Si2  1  0.18  0.91  0.8  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.65  0.0  0.0  1.0

data_Si2TeIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.27
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   110.67
_cell_angle_beta   107.74
_cell_angle_gamma   107.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2TeIr
_chemical_formula_sum   'Si2 Te1 Ir1'
_cell_volume   73.08
_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  0.8  0.18  0.91  1.0
  Si  Si1  1  0.8  0.18  0.09  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.65  0.0  1.0

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