data_MnHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   2.99
_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   'Mn1 Hg2'
_cell_volume   61.51
_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  Mn2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.81  0.49  1.0
  Hg  Hg1  1  0.44  0.41  0.49  1.0

data_MnHg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.87
_cell_length_b   2.99
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MnHg2
_chemical_formula_sum   'Mn1 Hg2'
_cell_volume   61.51
_cell_formula_units_Z   1
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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.5  0.81  1.0
  Hg  Hg2  1  0.44  0.5  0.41  1.0

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