data_[K4Mn4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mn  1.5500  1.4000  0.6483
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.6515]
_cell_length_b [7.8788]
_cell_length_c [6.9525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KMnCl3]
_chemical_formula_sum '[K4 Mn4 Cl12]'
_cell_volume [666.5710]
_cell_formula_units_Z [4]
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  4  0.1752  0.1524  0.2377  1.0
  Mn  Mn1  2  0.0000  0.7018  0.0000  1.0
  Mn  Mn2  2  0.0000  0.8808  0.5000  1.0
  Cl  Cl3  4  0.1298  0.8598  0.8675  1.0
  Cl  Cl4  4  0.1362  0.7515  0.3652  1.0
  Cl  Cl5  2  0.0000  0.1745  0.5000  1.0
  Cl  Cl6  2  0.0000  0.4089  0.0000  1.0
]