data_[K12Sb4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6498]
_cell_length_b [11.3219]
_cell_length_c [10.4672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K3SbSe4]
_chemical_formula_sum '[K12 Sb4 Se16]'
_cell_volume [1143.5821]
_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  8  0.0866  0.0434  0.2960  1
  K  K1  4  0.1350  0.7500  0.0702  1
  Sb  Sb2  4  0.2159  0.7500  0.5165  1
  Se  Se3  8  0.1431  0.0664  0.9727  1
  Se  Se4  4  0.0005  0.2500  0.6194  1
  Se  Se5  4  0.1527  0.7500  0.7498  1
]