data_NaRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   149.27
_cell_angle_beta   131.93
_cell_angle_gamma   58.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaRu2Se
_chemical_formula_sum   'Na1 Ru2 Se1'
_cell_volume   65.26
_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  0.0  0.27  0.07  1.0
  Ru  Ru2  1  0.48  0.0  0.8  1.0
  Se  Se3  1  0.0  0.0  0.87  1.0

data_NaRu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.54
_cell_length_c   5.57
_cell_angle_alpha   114.03
_cell_angle_beta   105.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaRu2Se
_chemical_formula_sum   'Na1 Ru2 Se1'
_cell_volume   65.26
_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  0.67  0.2  0.67  1.0
  Ru  Ru2  1  0.93  0.2  0.2  1.0
  Se  Se3  1  0.13  0.13  0.13  1.0

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