data_SiTe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   6.77
_cell_angle_alpha   34.25
_cell_angle_beta   34.25
_cell_angle_gamma   34.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTe2Ir
_chemical_formula_sum   'Si1 Te2 Ir1'
_cell_volume   87.57
_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  0.0  0.0  0.64  1.0
  Te  Te3  1  0.0  0.0  0.46  1.0
  Ir  Ir0  1  0.0  0.0  0.55  1.0

data_SiTe2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.9
_cell_length_b   3.99
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   109.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiTe2Ir
_chemical_formula_sum   'Si2 Te4 Ir2'
_cell_volume   175.14
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Te  Te1  2  0.0  0.0  0.36  1.0
  Te  Te2  2  0.0  0.0  0.54  1.0
  Ir  Ir3  2  0.0  0.0  0.45  1.0

Si Te Te Ir