data_FeTe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   3.27
_cell_angle_alpha   90.81
_cell_angle_beta   90.81
_cell_angle_gamma   90.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeTe2Ru
_chemical_formula_sum   'Fe1 Te2 Ru1'
_cell_volume   70.62
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.6  0.34  0.63  1.0
  Te  Te3  1  0.6  0.66  0.63  1.0
  Ru  Ru1  1  0.26  0.0  0.0  1.0

data_FeTe2Ru
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.27
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   FeTe2Ru
_chemical_formula_sum   'Fe1 Te2 Ru1'
_cell_volume   70.63
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Te  Te1  2  0.63  0.34  0.6  1.0
  Ru  Ru2  1  0.0  0.0  0.26  1.0

Fe Te Te Ru
Fe Te Te Ru 0 3 o o o 1 2 o o o 