data_MnHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHg2
_chemical_formula_sum   'Mn2 Hg4'
_cell_volume   123.43
_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
  Mn  Mn4  1  0.76  0.59  0.0  1.0
  Mn  Mn5  1  0.0  0.19  0.0  1.0
  Hg  Hg0  1  0.58  0.0  0.34  1.0
  Hg  Hg1  1  0.97  0.69  0.34  1.0
  Hg  Hg2  1  0.21  0.1  0.34  1.0
  Hg  Hg3  1  0.0  0.0  0.0  1.0

data_MnHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.67
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHg2
_chemical_formula_sum   'Mn2 Hg4'
_cell_volume   123.43
_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
  Mn  Mn0  1  0.0  0.0  0.19  1.0
  Mn  Mn1  1  0.0  0.76  0.59  1.0
  Hg  Hg2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.34  0.21  0.1  1.0
  Hg  Hg4  1  0.34  0.58  0.0  1.0
  Hg  Hg5  1  0.34  0.97  0.69  1.0

Mn Mn Hg Hg Hg Hg
Mn Mn Hg Hg Hg Hg 0 5 + + o 0 3 o o o 1 5 o o o 1 2 - o o 1 4 o o o 2 3 - - o 2 4 o o o 2 5 + o o 3 4 + + o 4 5 o o o 