data_Ti2RuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2RuSe
_chemical_formula_sum   'Ti2 Ru1 Se1'
_cell_volume   65.37
_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  Ti2  1  0.64  0.64  0.99  1.0
  Ti  Ti3  1  0.0  0.0  0.61  1.0
  Ru  Ru0  1  0.64  0.64  0.77  1.0
  Se  Se1  1  0.0  0.0  0.89  1.0

data_Ti2RuSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2RuSe
_chemical_formula_sum   'Ti4 Ru2 Se2'
_cell_volume   130.75
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.61  1.0
  Ti  Ti1  2  0.14  0.5  0.99  1.0
  Ru  Ru2  2  0.14  0.5  0.77  1.0
  Se  Se3  2  0.0  0.0  0.89  1.0

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