data_Hg3P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   2.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3P
_chemical_formula_sum   'Hg3 P1'
_cell_volume   92.95
_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  0.93  0.15  0.4  1.0
  Hg  Hg1  1  0.93  0.85  0.4  1.0
  Hg  Hg2  1  0.87  0.0  0.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Hg3P
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   95.93
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3P
_chemical_formula_sum   'Hg3 P1'
_cell_volume   92.95
_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  0.0  0.87  0.0  1.0
  Hg  Hg1  1  0.4  0.93  0.15  1.0
  Hg  Hg2  1  0.4  0.93  0.85  1.0
  P  P3  1  0.0  0.0  0.0  1.0

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