data_[K4Sm4Sn4Se12]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.4956]
_cell_length_b [4.2366]
_cell_length_c [12.3729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KSmSnSe3]
_chemical_formula_sum '[K4 Sm4 Sn4 Se12]'
_cell_volume [812.2585]
_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  0.2339  0.2500  0.6001  1
  Sm  Sm1  4  0.0021  0.7500  0.1466  1
  Sn  Sn2  4  0.0420  0.2500  0.4105  1
  Se  Se3  4  0.0908  0.7500  0.7288  1
  Se  Se4  4  0.1039  0.2500  0.0458  1
  Se  Se5  4  0.1345  0.7500  0.3231  1
]