data_MnHgOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   4.24
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   101.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHgOs2
_chemical_formula_sum   'Mn1 Hg1 Os2'
_cell_volume   63.02
_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  0.0  1.0
  Hg  Hg0  1  0.46  0.0  0.66  1.0
  Os  Os2  1  0.79  0.12  0.15  1.0
  Os  Os3  1  0.92  0.12  0.18  1.0

data_MnHgOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.24
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   101.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHgOs2
_chemical_formula_sum   'Mn1 Hg1 Os2'
_cell_volume   63.02
_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  0.0  1.0
  Hg  Hg1  1  0.46  0.0  0.66  1.0
  Os  Os2  1  0.79  0.12  0.15  1.0
  Os  Os3  1  0.92  0.12  0.18  1.0

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