data_[Ca1Cu1Hg2F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  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 [3.9766]
_cell_length_b [5.5624]
_cell_length_c [7.8851]
_cell_angle_alpha [83.7793]
_cell_angle_beta [89.0876]
_cell_angle_gamma [85.7824]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaCuHg2F8]
_chemical_formula_sum '[Ca1 Cu1 Hg2 F8]'
_cell_volume [172.9096]
_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
[
  Ca  Ca0  1  0.0000  0.0000  0.5000  1.0
  Cu  Cu1  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  2  0.4887  0.4696  0.7540  1.0
  F  F3  2  0.0318  0.3245  0.2813  1.0
  F  F4  2  0.0498  0.1546  0.7752  1.0
  F  F5  2  0.3868  0.7659  0.9818  1.0
  F  F6  2  0.4922  0.7635  0.4777  1.0
]