data_[K8Be4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Be  1.5700  1.0500  0.5900
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9141]
_cell_length_b [6.0759]
_cell_length_c [9.9753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.7267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2BeS2]
_chemical_formula_sum '[K8 Be4 S8]'
_cell_volume [619.4964]
_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  0.1392  0.0000  0.4618  1.0
  K  K1  4  0.2103  0.5000  0.8068  1.0
  Be  Be2  4  0.0318  0.5000  0.1485  1.0
  S  S3  4  0.0799  0.5000  0.3855  1.0
  S  S4  4  0.1560  0.5000  0.1025  1.0
]