data_[Be1Cu1Pb1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Cu  1.9000  1.3500  0.8200
  Pb  2.3300  1.8000  1.1225
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7914]
_cell_length_b [5.3330]
_cell_length_c [5.5371]
_cell_angle_alpha [87.4222]
_cell_angle_beta [65.8322]
_cell_angle_gamma [83.6529]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BeCuPbF6]
_chemical_formula_sum '[Be1 Cu1 Pb1 F6]'
_cell_volume [128.2948]
_cell_formula_units_Z [1]
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
[
  Be  Be0  1  0.3884  0.4892  0.2180  1.0
  Cu  Cu1  1  0.6641  0.5163  0.6558  1.0
  Pb  Pb2  1  0.9711  0.0118  0.0204  1.0
  F  F3  1  0.0985  0.6742  0.3303  1.0
  F  F4  1  0.3420  0.2729  0.0590  1.0
  F  F5  1  0.3930  0.8062  0.6767  1.0
  F  F6  1  0.5469  0.3653  0.3967  1.0
  F  F7  1  0.6639  0.6353  0.9945  1.0
  F  F8  1  0.9321  0.2289  0.6486  1.0
]