data_[K6Be6]
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
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.2225]
_cell_length_b [20.8226]
_cell_length_c [5.1561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [KBe]
_chemical_formula_sum '[K6 Be6]'
_cell_volume [453.3441]
_cell_formula_units_Z [6]
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  0.0000  0.1610  0.5000  1
  K  K1  2  0.0000  0.5000  0.0000  1
  Be  Be2  4  0.0000  0.2552  0.0000  1
  Be  Be3  2  0.0000  0.0000  0.5000  1
]