data_Nb2BiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   4.18
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BiRu
_chemical_formula_sum   'Nb2 Bi1 Ru1'
_cell_volume   72.51
_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  Nb1  1  0.51  0.09  0.35  1.0
  Nb  Nb2  1  0.51  0.09  0.41  1.0
  Bi  Bi0  1  0.0  0.0  0.88  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_Nb2BiRu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.18
_cell_length_b   3.01
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Nb2BiRu
_chemical_formula_sum   'Nb2 Bi1 Ru1'
_cell_volume   72.51
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.09  0.5  0.35  1.0
  Nb  Nb1  1  0.09  0.5  0.41  1.0
  Bi  Bi2  1  0.0  0.0  0.88  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Nb Nb Bi Ru
Nb Nb Bi Ru 0 1 o o o 2 3 o o + 