data_NaRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   136.65
_cell_angle_beta   136.65
_cell_angle_gamma   62.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaRu2Se
_chemical_formula_sum   'Na1 Ru2 Se1'
_cell_volume   63.46
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.9  0.0  0.19  1.0
  Ru  Ru2  1  0.0  0.9  0.19  1.0
  Se  Se3  1  0.0  0.0  0.39  1.0

data_NaRu2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   121.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaRu2Se
_chemical_formula_sum   'Na2 Ru4 Se2'
_cell_volume   126.93
_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
  Na  Na0  2  0.0  0.0  0.0  1.0
  Ru  Ru1  4  0.05  0.05  0.29  1.0
  Se  Se2  2  0.0  0.0  0.39  1.0

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