data_MnSiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.44
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSiHg2
_chemical_formula_sum   'Mn1 Si1 Hg2'
_cell_volume   77.38
_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  0.57  0.72  0.13  1.0
  Si  Si3  1  0.0  0.0  0.73  1.0
  Hg  Hg0  1  0.57  0.72  1.0  1.0
  Hg  Hg1  1  0.0  0.0  0.02  1.0

data_MnSiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.44
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSiHg2
_chemical_formula_sum   'Mn1 Si1 Hg2'
_cell_volume   77.38
_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  0.57  0.72  0.13  1.0
  Si  Si1  1  0.0  0.0  0.73  1.0
  Hg  Hg2  1  0.0  0.0  0.02  1.0
  Hg  Hg3  1  0.57  0.72  1.0  1.0

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