data_MnHgOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   3.75
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHgOs2
_chemical_formula_sum   'Mn1 Hg1 Os2'
_cell_volume   61.75
_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  0.77  1.0
  Hg  Hg0  1  0.38  0.88  0.05  1.0
  Os  Os2  1  0.38  0.88  0.88  1.0
  Os  Os3  1  0.0  0.0  0.24  1.0

data_MnHgOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   3.75
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHgOs2
_chemical_formula_sum   'Mn1 Hg1 Os2'
_cell_volume   61.75
_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  0.0  0.0  0.77  1.0
  Hg  Hg1  1  0.38  0.88  0.05  1.0
  Os  Os2  1  0.0  0.0  0.24  1.0
  Os  Os3  1  0.38  0.88  0.88  1.0

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