data_Nb2TeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2TeRu
_chemical_formula_sum   'Nb2 Te1 Ru1'
_cell_volume   70.26
_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
  Nb  Nb0  1  0.98  0.0  0.24  1.0
  Nb  Nb1  1  0.0  0.98  0.24  1.0
  Te  Te3  1  0.98  0.98  0.0  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

data_Nb2TeRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2TeRu
_chemical_formula_sum   'Nb4 Te2 Ru2'
_cell_volume   140.53
_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
  Nb  Nb0  4  0.49  0.49  0.24  1.0
  Te  Te1  2  0.48  0.5  0.0  1.0
  Ru  Ru2  2  0.0  0.0  0.0  1.0

Nb Nb Te Ru
Nb Nb Te Ru 0 1 + - o 2 3 + + o 