data_BaFeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   122.84
_cell_angle_beta   122.84
_cell_angle_gamma   85.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeCl2
_chemical_formula_sum   'Ba1 Fe1 Cl2'
_cell_volume   106.37
_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  0.98  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.58  0.99  1.0
  Cl  Cl2  1  0.58  0.0  0.99  1.0

data_BaFeCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.31
_cell_length_b   7.31
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   132.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaFeCl2
_chemical_formula_sum   'Ba2 Fe2 Cl4'
_cell_volume   212.73
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.02  0.0  0.02  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Cl  Cl2  4  0.3  0.29  0.6  1.0

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