data_KFeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   6.96
_cell_angle_alpha   33.42
_cell_angle_beta   33.42
_cell_angle_gamma   33.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFeCl2
_chemical_formula_sum   'K1 Fe1 Cl2'
_cell_volume   91.13
_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  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.85  1.0
  Cl  Cl0  1  0.0  0.0  0.17  1.0
  Cl  Cl1  1  0.0  0.0  0.53  1.0

data_KFeCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.93
_cell_length_b   4.0
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   109.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KFeCl2
_chemical_formula_sum   'K2 Fe2 Cl4'
_cell_volume   182.25
_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
  K  K0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.15  1.0
  Cl  Cl2  2  -0.0  0.0  0.83  1.0
  Cl  Cl3  2  -0.0  0.0  0.47  1.0

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