data_TiRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   2.86
_cell_length_c   8.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRu2Se
_chemical_formula_sum   'Ti1 Ru2 Se1'
_cell_volume   62.49
_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  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.53  0.0  0.98  1.0
  Ru  Ru1  1  0.53  0.0  0.47  1.0
  Se  Se2  1  0.0  0.0  0.22  1.0

data_TiRu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   2.86
_cell_length_c   8.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRu2Se
_chemical_formula_sum   'Ti1 Ru2 Se1'
_cell_volume   62.49
_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  0.0  0.0  1.0
  Ru  Ru1  1  0.53  0.0  0.47  1.0
  Ru  Ru2  1  0.53  0.0  0.98  1.0
  Se  Se3  1  0.0  0.0  0.22  1.0

Ti Ru Ru Se
Ti Ru Ru Se 0 1 - o - 0 1 o o - 0 3 o o o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 o o o 2 3 + o o 