data_[K2Lu2Be2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Lu  1.2700  1.7500  1.0010
  Be  1.5700  1.0500  0.5900
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3918]
_cell_length_b [5.7318]
_cell_length_c [7.0050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KLuBeF6]
_chemical_formula_sum '[K2 Lu2 Be2 F12]'
_cell_volume [236.0218]
_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  2  0.0711  0.7500  0.2032  1.0
  Lu  Lu1  2  0.3905  0.7500  0.8217  1.0
  Be  Be2  2  0.2339  0.2500  0.4644  1.0
  F  F3  4  0.2350  0.0308  0.5985  1.0
  F  F4  4  0.3250  0.0011  0.0340  1.0
  F  F5  2  0.0096  0.2500  0.2617  1.0
  F  F6  2  0.4418  0.2500  0.4048  1.0
]