data_MnHgP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   141.22
_cell_angle_beta   141.22
_cell_angle_gamma   56.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHgP2
_chemical_formula_sum   'Mn1 Hg1 P2'
_cell_volume   69.63
_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
  Mn  Mn1  1  0.0  0.0  0.97  1.0
  Hg  Hg0  1  0.87  0.0  0.49  1.0
  P  P2  1  0.0  0.87  0.49  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_MnHgP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   5.63
_cell_angle_alpha   109.39
_cell_angle_beta   109.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHgP2
_chemical_formula_sum   'Mn1 Hg1 P2'
_cell_volume   69.63
_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
  Mn  Mn0  1  0.97  0.97  0.97  1.0
  Hg  Hg1  1  0.49  0.62  0.62  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.62  0.49  0.62  1.0

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