data_NbRuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   143.13
_cell_angle_beta   132.05
_cell_angle_gamma   61.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRuCl
_chemical_formula_sum   'Nb1 Ru1 Cl1'
_cell_volume   47.76
_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  0.0  0.0  0.48  1.0
  Ru  Ru2  1  0.0  0.0  0.69  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_NbRuCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.87
_cell_length_c   4.77
_cell_angle_alpha   113.97
_cell_angle_beta   108.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRuCl
_chemical_formula_sum   'Nb1 Ru1 Cl1'
_cell_volume   47.76
_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  0.52  0.52  0.52  1.0
  Ru  Ru1  1  0.31  0.31  0.31  1.0
  Cl  Cl2  1  1.0  1.0  1.0  1.0

Nb Ru Cl