data_[K4Sm4Mn4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sm  1.1700  1.8500  1.2290
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.0906]
_cell_length_b [4.2566]
_cell_length_c [15.8356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KSmMnSe3]
_chemical_formula_sum '[K4 Sm4 Mn4 Se12]'
_cell_volume [680.1698]
_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  0.0477  0.7500  0.8124  1
  Sm  Sm1  4  0.1896  0.2500  0.5521  1
  Mn  Mn2  4  0.1491  0.7500  0.3627  1
  Se  Se3  4  0.0115  0.2500  0.3977  1
  Se  Se4  4  0.1672  0.2500  0.9690  1
  Se  Se5  4  0.2101  0.7500  0.2156  1
]