data_[Hg1P2Pb1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  P  2.1900  1.0000  0.5500
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4598]
_cell_length_b [4.5589]
_cell_length_c [5.8442]
_cell_angle_alpha [74.0655]
_cell_angle_beta [71.7822]
_cell_angle_gamma [79.8935]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HgP2Pb]
_chemical_formula_sum '[Hg1 P2 Pb1]'
_cell_volume [108.0042]
_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
[
  Hg  Hg0  1  0.8381  0.2030  0.3445  1
  P  P1  1  0.0074  0.3194  0.6730  1
  P  P2  1  0.7048  0.0547  0.0130  1
  Pb  Pb3  1  0.3133  0.7240  0.8445  1
]