data_TiTeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.5
_cell_angle_alpha   103.83
_cell_angle_beta   103.83
_cell_angle_gamma   38.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTeRu2
_chemical_formula_sum   'Ti1 Te1 Ru2'
_cell_volume   65.57
_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
  Ti  Ti3  1  0.66  0.0  0.8  1.0
  Te  Te2  1  0.04  0.0  0.41  1.0
  Ru  Ru0  1  0.05  0.0  0.33  1.0
  Ru  Ru1  1  0.44  0.0  0.98  1.0

data_TiTeRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.5
_cell_length_c   4.91
_cell_angle_alpha   103.83
_cell_angle_beta   109.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTeRu2
_chemical_formula_sum   'Ti1 Te1 Ru2'
_cell_volume   65.57
_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
  Ti  Ti0  1  0.0  0.8  0.66  1.0
  Te  Te1  1  0.0  0.41  0.04  1.0
  Ru  Ru2  1  0.0  0.33  0.05  1.0
  Ru  Ru3  1  0.0  0.98  0.44  1.0

Ti Te Ru Ru
Ti Te Ru Ru 0 3 o o o 1 2 o o o 