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 [Cmcm]
_cell_length_a [4.2556]
_cell_length_b [14.9219]
_cell_length_c [11.2740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KSmMnSe3]
_chemical_formula_sum '[K4 Sm4 Mn4 Se12]'
_cell_volume [715.9188]
_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  0.0000  0.2521  0.2500  1.0
  Sm  Sm1  4  0.0000  0.0000  0.0000  1.0
  Mn  Mn2  4  0.0000  0.4668  0.7500  1.0
  Se  Se3  8  0.0000  0.3738  0.5674  1.0
  Se  Se4  4  0.0000  0.0662  0.7500  1.0
]