data_Sn2HgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   5.94
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   95.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2HgSe
_chemical_formula_sum   'Sn2 Hg1 Se1'
_cell_volume   111.16
_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
  Sn  Sn2  1  0.14  0.97  0.79  1.0
  Sn  Sn3  1  0.11  0.0  0.57  1.0
  Hg  Hg0  1  0.16  0.97  0.84  1.0
  Se  Se1  1  0.09  0.0  0.81  1.0

data_Sn2HgSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   5.94
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   95.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2HgSe
_chemical_formula_sum   'Sn2 Hg1 Se1'
_cell_volume   111.16
_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
  Sn  Sn0  1  0.11  0.0  0.57  1.0
  Sn  Sn1  1  0.14  0.97  0.79  1.0
  Hg  Hg2  1  0.16  0.97  0.84  1.0
  Se  Se3  1  0.09  0.0  0.81  1.0

Sn Sn Hg Se
Sn Sn Hg Se 0 3 o + o 0 2 o o o 0 1 o + o 1 3 o o o 1 2 o - o 2 3 o + o 