data_Fe2BCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   28.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2BCl
_chemical_formula_sum   'Fe2 B1 Cl1'
_cell_volume   50.9
_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
  Fe  Fe2  1  0.48  0.0  0.53  1.0
  Fe  Fe3  1  0.0  0.0  0.65  1.0
  B  B0  1  0.0  0.0  0.35  1.0
  Cl  Cl1  1  0.48  0.0  0.38  1.0

data_Fe2BCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   2.97
_cell_length_c   5.97
_cell_angle_alpha   104.39
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2BCl
_chemical_formula_sum   'Fe2 B1 Cl1'
_cell_volume   50.9
_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
  Fe  Fe0  1  0.0  0.65  0.65  1.0
  Fe  Fe1  1  0.52  0.53  0.53  1.0
  B  B2  1  0.0  0.35  0.35  1.0
  Cl  Cl3  1  0.52  0.38  0.38  1.0

Fe Fe B Cl
Fe Fe B Cl 0 3 o o o 0 1 + o o 0 1 o o o 0 2 o o o 1 2 o o o 2 3 - o o 2 3 o o o 