data_AlRuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   3.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlRuSe2
_chemical_formula_sum   'Al1 Ru1 Se2'
_cell_volume   65.3
_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  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.29  0.29  0.0  1.0
  Se  Se2  1  0.29  0.0  0.56  1.0
  Se  Se3  1  0.0  0.29  0.56  1.0

data_AlRuSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   3.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlRuSe2
_chemical_formula_sum   'Al2 Ru2 Se4'
_cell_volume   130.6
_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  0.0  1.0
  Ru  Ru1  2  0.29  0.0  -0.0  1.0
  Se  Se2  4  0.14  0.14  0.56  1.0

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