data_[Cu1Hg2P2O8]
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
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8098]
_cell_length_b [5.6703]
_cell_length_c [6.7823]
_cell_angle_alpha [74.3270]
_cell_angle_beta [85.2252]
_cell_angle_gamma [70.0667]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuHg2(PO4)2]
_chemical_formula_sum '[Cu1 Hg2 P2 O8]'
_cell_volume [167.4180]
_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  0.0000  0.0000  0.0000  1
  Hg  Hg1  2  0.2889  0.2820  0.3119  1
  P  P2  2  0.3741  0.3168  0.7883  1
  O  O3  2  0.2197  0.6030  0.6768  1
  O  O4  2  0.2222  0.2261  0.9936  1
  O  O5  2  0.3063  0.7032  0.1616  1
  O  O6  2  0.3670  0.1339  0.6561  1
]