data_Mn2SnHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   3.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2SnHg
_chemical_formula_sum   'Mn2 Sn1 Hg1'
_cell_volume   72.22
_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  0.5  0.05  0.54  1.0
  Mn  Mn2  1  0.5  0.95  0.54  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.01  0.0  0.0  1.0

data_Mn2SnHg
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.93
_cell_length_b   3.08
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   104.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   Mn2SnHg
_chemical_formula_sum   'Mn2 Sn1 Hg1'
_cell_volume   72.22
_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  2  0.5  0.46  0.95  1.0
  Sn  Sn1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  -0.0  0.0  1.0

Mn Mn Sn Hg
Mn Mn Sn Hg 0 1 o - o 2 3 o o o 