data_[Ba1Ni2Hg1F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ni  1.9100  1.3500  0.7400
  Hg  2.0000  1.5000  1.2450
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5057]
_cell_length_b [5.3787]
_cell_length_c [8.1256]
_cell_angle_alpha [83.4947]
_cell_angle_beta [88.4310]
_cell_angle_gamma [80.6551]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaNi2HgF8]
_chemical_formula_sum '[Ba1 Ni2 Hg1 F8]'
_cell_volume [193.0484]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.5000  1
  Ni  Ni1  2  0.4826  0.4621  0.1939  1
  Hg  Hg2  1  0.0000  0.0000  0.0000  1
  F  F3  2  0.1051  0.7381  0.8037  1
  F  F4  2  0.1426  0.7247  0.2436  1
  F  F5  2  0.4077  0.2841  0.9951  1
  F  F6  2  0.4377  0.2620  0.4075  1
]