data_Nb2FeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   4.2
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   101.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeCl
_chemical_formula_sum   'Nb2 Fe1 Cl1'
_cell_volume   58.96
_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  Nb2  1  0.88  0.1  0.79  1.0
  Nb  Nb3  1  0.82  0.1  0.3  1.0
  Fe  Fe1  1  0.85  0.0  0.55  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Nb2FeCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.2
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   101.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeCl
_chemical_formula_sum   'Nb2 Fe1 Cl1'
_cell_volume   58.96
_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  0.82  0.1  0.3  1.0
  Nb  Nb1  1  0.88  0.1  0.79  1.0
  Fe  Fe2  1  0.85  0.0  0.55  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Nb Nb Fe Cl