data_NbRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   135.98
_cell_angle_beta   135.98
_cell_angle_gamma   64.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRu2Se
_chemical_formula_sum   'Nb1 Ru2 Se1'
_cell_volume   61.64
_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
  Nb  Nb0  1  0.9  0.0  0.14  1.0
  Ru  Ru1  1  0.0  0.0  0.29  1.0
  Ru  Ru2  1  0.0  0.9  0.14  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_NbRu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   5.06
_cell_angle_alpha   112.01
_cell_angle_beta   112.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRu2Se
_chemical_formula_sum   'Nb1 Ru2 Se1'
_cell_volume   61.64
_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
  Nb  Nb0  1  0.14  0.25  0.25  1.0
  Ru  Ru1  1  0.25  0.14  0.25  1.0
  Ru  Ru2  1  0.29  0.29  0.29  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Nb Ru Ru Se