data_KFeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   4.47
_cell_angle_alpha   90.72
_cell_angle_beta   90.72
_cell_angle_gamma   33.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFeCl2
_chemical_formula_sum   'K1 Fe1 Cl2'
_cell_volume   116.45
_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
  K  K3  1  0.66  0.0  0.94  1.0
  Fe  Fe2  1  0.14  0.0  0.49  1.0
  Cl  Cl0  1  0.78  0.0  0.11  1.0
  Cl  Cl1  1  0.3  0.0  0.64  1.0

data_KFeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   4.47
_cell_length_c   6.89
_cell_angle_alpha   90.72
_cell_angle_beta   106.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFeCl2
_chemical_formula_sum   'K1 Fe1 Cl2'
_cell_volume   116.45
_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
  K  K0  1  0.0  0.94  0.66  1.0
  Fe  Fe1  1  0.0  0.49  0.14  1.0
  Cl  Cl2  1  0.0  0.11  0.78  1.0
  Cl  Cl3  1  0.0  0.64  0.3  1.0

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