data_Ba2FeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   9.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeCl
_chemical_formula_sum   'Ba2 Fe1 Cl1'
_cell_volume   158.43
_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  0.62  1.0
  Ba  Ba1  1  0.74  0.0  0.37  1.0
  Fe  Fe3  1  0.74  0.0  0.43  1.0
  Cl  Cl2  1  0.0  0.0  0.19  1.0

data_Ba2FeCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   9.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeCl
_chemical_formula_sum   'Ba2 Fe1 Cl1'
_cell_volume   158.43
_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  0.62  1.0
  Ba  Ba1  1  0.74  0.0  0.37  1.0
  Fe  Fe2  1  0.74  0.0  0.43  1.0
  Cl  Cl3  1  0.0  0.0  0.19  1.0

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