data_Si2TeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   5.91
_cell_angle_alpha   105.77
_cell_angle_beta   105.77
_cell_angle_gamma   54.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2TeRu
_chemical_formula_sum   'Si2 Te1 Ru1'
_cell_volume   78.82
_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  0.04  0.0  0.39  1.0
  Si  Si2  1  0.5  0.0  0.79  1.0
  Te  Te3  1  0.73  0.0  0.46  1.0
  Ru  Ru0  1  0.12  0.0  0.79  1.0

data_Si2TeRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   4.16
_cell_length_c   5.91
_cell_angle_alpha   105.77
_cell_angle_beta   90.0
_cell_angle_gamma   117.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2TeRu
_chemical_formula_sum   'Si2 Te1 Ru1'
_cell_volume   78.82
_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  0.5  0.21  1.0
  Si  Si1  1  0.0  0.96  0.61  1.0
  Te  Te2  1  0.0  0.27  0.54  1.0
  Ru  Ru3  1  0.0  0.88  0.21  1.0

Si Si Te Ru