data_[K3Ac3Se3S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ac  1.1000  1.9500  1.2600
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5048]
_cell_length_b [4.5048]
_cell_length_c [22.7504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KAcSeS]
_chemical_formula_sum '[K3 Ac3 Se3 S3]'
_cell_volume [399.8228]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5012  1
  Ac  Ac1  3  0.0000  0.0000  0.9964  1
  Se  Se2  3  0.0000  0.0000  0.7398  1
  S  S3  3  0.0000  0.0000  0.2627  1
]