data_[Cu1Hg1B1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  B  2.0400  0.8500  0.4100
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.3296]
_cell_length_b [5.8144]
_cell_length_c [6.3347]
_cell_angle_alpha [80.3862]
_cell_angle_beta [85.4954]
_cell_angle_gamma [72.5969]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CuHgBF6]
_chemical_formula_sum '[Cu1 Hg1 B1 F6]'
_cell_volume [149.9621]
_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
[
  Cu  Cu0  1  0.6765  0.6974  0.4711  1.0
  Hg  Hg1  1  0.1838  0.6941  0.9688  1.0
  B  B2  1  0.3538  0.2402  0.5263  1.0
  F  F3  1  0.1188  0.3909  0.3784  1.0
  F  F4  1  0.2124  0.1071  0.6876  1.0
  F  F5  1  0.4981  0.3896  0.6180  1.0
  F  F6  1  0.5169  0.7198  0.1877  1.0
  F  F7  1  0.5983  0.0795  0.4107  1.0
  F  F8  1  0.8414  0.6815  0.7512  1.0
]