data_[K4Mn4Fe4Se12]
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
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6210]
_cell_length_b [3.7306]
_cell_length_c [14.9685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KMnFeSe3]
_chemical_formula_sum '[K4 Mn4 Fe4 Se12]'
_cell_volume [537.2405]
_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  0.2478  0.7500  0.0045  1
  Mn  Mn1  4  0.2429  0.2500  0.2183  1
  Fe  Fe2  4  0.0084  0.2500  0.7500  1
  Se  Se3  4  0.0318  0.2500  0.1339  1
  Se  Se4  4  0.0458  0.7500  0.6340  1
  Se  Se5  4  0.2417  0.7500  0.3202  1
]