data_NbFeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   7.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeCl2
_chemical_formula_sum   'Nb1 Fe1 Cl2'
_cell_volume   75.33
_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  Nb3  1  0.05  0.0  0.41  1.0
  Fe  Fe2  1  0.0  0.0  0.7  1.0
  Cl  Cl0  1  0.0  0.0  0.53  1.0
  Cl  Cl1  1  0.05  0.0  0.11  1.0

data_NbFeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   7.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeCl2
_chemical_formula_sum   'Nb1 Fe1 Cl2'
_cell_volume   75.33
_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  0.05  0.0  0.41  1.0
  Fe  Fe1  1  0.0  0.0  0.7  1.0
  Cl  Cl2  1  0.0  0.0  0.53  1.0
  Cl  Cl3  1  0.05  0.0  0.11  1.0

Nb Fe Cl Cl
Nb Fe Cl Cl 0 2 o o o 0 3 o o o 1 2 o o o 