data_SiTe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   6.84
_cell_angle_alpha   33.48
_cell_angle_beta   33.48
_cell_angle_gamma   33.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTe2Ru
_chemical_formula_sum   'Si1 Te2 Ru1'
_cell_volume   86.58
_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  0.7  1.0
  Te  Te3  1  0.0  0.0  0.64  1.0
  Ru  Ru0  1  0.0  0.0  0.67  1.0

data_SiTe2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.82
_cell_length_b   3.94
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   109.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiTe2Ru
_chemical_formula_sum   'Si2 Te4 Ru2'
_cell_volume   173.17
_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  0.3  1.0
  Te  Te2  2  -0.0  0.0  0.36  1.0
  Ru  Ru3  2  -0.0  0.0  0.33  1.0

Si Te Te Ru
Si Te Te Ru 0 3 o o - 0 2 o o - 0 1 o o - 1 3 o o o 2 3 o o o 