data_HgP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   10.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgP
_chemical_formula_sum   'Hg2 P2'
_cell_volume   103.98
_cell_formula_units_Z   2
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  0.65  0.96  0.28  1.0
  Hg  Hg1  1  0.0  0.91  0.69  1.0
  P  P2  1  0.65  0.96  0.87  1.0
  P  P3  1  0.0  0.91  0.1  1.0

data_HgP
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   10.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HgP
_chemical_formula_sum   'Hg2 P2'
_cell_volume   103.98
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.33  0.52  0.8  1.0
  P  P1  2  0.33  0.52  0.38  1.0

Hg Hg P P
Hg Hg P P 0 3 + o o 0 3 o o o 1 2 - o o 1 2 o o o 2 3 + o + 