data_SiTe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   131.73
_cell_angle_beta   131.73
_cell_angle_gamma   70.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTe2Ir
_chemical_formula_sum   'Si1 Te2 Ir1'
_cell_volume   83.08
_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  0.0  0.0  0.0  1.0
  Te  Te2  1  0.18  0.0  0.18  1.0
  Te  Te3  1  0.0  0.0  0.36  1.0
  Ir  Ir0  1  0.0  0.18  0.18  1.0

data_SiTe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   5.34
_cell_angle_alpha   114.13
_cell_angle_beta   114.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTe2Ir
_chemical_formula_sum   'Si1 Te2 Ir1'
_cell_volume   83.08
_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  0.0  0.0  0.0  1.0
  Te  Te1  1  0.18  0.99  0.99  1.0
  Te  Te2  1  0.36  0.36  0.36  1.0
  Ir  Ir3  1  0.99  0.18  0.99  1.0

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