data_K2FeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   3.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2FeCl
_chemical_formula_sum   'K2 Fe1 Cl1'
_cell_volume   128.54
_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  K2  1  0.04  0.93  0.9  1.0
  K  K3  1  0.04  0.07  0.9  1.0
  Fe  Fe1  1  0.08  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_K2FeCl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.8
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   K2FeCl
_chemical_formula_sum   'K2 Fe1 Cl1'
_cell_volume   128.55
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.9  0.07  0.04  1.0
  Fe  Fe1  1  0.0  0.0  0.08  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

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