data_BaFeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.3
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   107.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeCl2
_chemical_formula_sum   'Ba1 Fe1 Cl2'
_cell_volume   104.73
_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  0.19  0.15  0.21  1.0
  Fe  Fe3  1  0.65  0.0  0.54  1.0
  Cl  Cl1  1  0.99  0.0  0.1  1.0
  Cl  Cl2  1  0.99  0.15  0.44  1.0

data_BaFeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   4.4
_cell_length_c   5.79
_cell_angle_alpha   107.29
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeCl2
_chemical_formula_sum   'Ba1 Fe1 Cl2'
_cell_volume   104.73
_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  0.85  0.81  0.79  1.0
  Fe  Fe1  1  0.0  0.35  0.46  1.0
  Cl  Cl2  1  0.0  0.01  0.9  1.0
  Cl  Cl3  1  0.85  0.01  0.56  1.0

Ba Fe Cl Cl