data_[Na4Be4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Be  1.5700  1.0500  0.5900
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [2.8668]
_cell_length_b [9.8035]
_cell_length_c [7.8904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NaBeF3]
_chemical_formula_sum '[Na4 Be4 F12]'
_cell_volume [221.7573]
_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
[
  Na  Na0  4  0.0000  0.2678  0.7740  1
  Be  Be1  4  0.0000  0.0178  0.5745  1
  F  F2  4  0.0000  0.1077  0.4180  1
  F  F3  4  0.0000  0.1340  0.0585  1
  F  F4  4  0.0000  0.4331  0.1751  1
]