data_[K4Ba2Be4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Be  1.5700  1.0500  0.5900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.8484]
_cell_length_b [4.1178]
_cell_length_c [9.0225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8855]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ba(BeSe2)2]
_chemical_formula_sum '[K4 Ba2 Be4 Se8]'
_cell_volume [537.2033]
_cell_formula_units_Z [2]
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  0.1186  0.0000  0.5850  1
  Ba  Ba1  2  0.0000  0.0000  0.0000  1
  Be  Be2  4  0.1726  0.5000  0.9538  1
  Se  Se3  4  0.0256  0.5000  0.7524  1
  Se  Se4  4  0.2196  0.0000  0.1268  1
]