data_GeTeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   4.82
_cell_length_c   4.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeTeRu2
_chemical_formula_sum   'Ge1 Te1 Ru2'
_cell_volume   66.89
_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
  Ge  Ge0  1  0.0  0.0  0.02  1.0
  Te  Te3  1  0.58  0.41  0.24  1.0
  Ru  Ru1  1  0.0  0.41  0.0  1.0
  Ru  Ru2  1  0.58  0.0  0.34  1.0

data_GeTeRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.4
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeTeRu2
_chemical_formula_sum   'Ge1 Te1 Ru2'
_cell_volume   66.89
_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
  Ge  Ge0  1  0.0  0.98  0.0  1.0
  Te  Te1  1  0.42  0.76  0.59  1.0
  Ru  Ru2  1  0.0  1.0  0.59  1.0
  Ru  Ru3  1  0.42  0.66  0.0  1.0

Ge Te Ru Ru
Ge Te Ru Ru 0 3 - o o 0 3 o o o 0 2 o o o 1 3 o o o 1 2 + o o 