data_Al2RuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2RuSe
_chemical_formula_sum   'Al2 Ru1 Se1'
_cell_volume   70.49
_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
  Al  Al0  1  0.69  0.69  0.01  1.0
  Al  Al1  1  0.0  0.0  0.73  1.0
  Ru  Ru2  1  0.69  0.69  0.42  1.0
  Se  Se3  1  0.0  0.0  0.05  1.0

data_Al2RuSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2RuSe
_chemical_formula_sum   'Al4 Ru2 Se2'
_cell_volume   140.97
_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
  Al  Al0  2  0.0  0.0  0.73  1.0
  Al  Al1  2  0.19  0.5  0.01  1.0
  Ru  Ru2  2  0.19  0.5  0.42  1.0
  Se  Se3  2  0.0  0.0  0.05  1.0

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