data_BaFe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   5.5
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Cl
_chemical_formula_sum   'Ba1 Fe2 Cl1'
_cell_volume   119.18
_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
  Ba  Ba0  1  0.0  0.0  0.91  1.0
  Fe  Fe2  1  0.86  0.75  0.85  1.0
  Fe  Fe3  1  0.86  0.75  0.97  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_BaFe2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   5.5
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Cl
_chemical_formula_sum   'Ba1 Fe2 Cl1'
_cell_volume   119.18
_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
  Ba  Ba0  1  0.0  0.0  0.91  1.0
  Fe  Fe1  1  0.86  0.75  0.85  1.0
  Fe  Fe2  1  0.86  0.75  0.97  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ba Fe Fe Cl
Ba Fe Fe Cl 0 3 o o + 1 2 o o o 