data_Sn2HgW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   11.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2HgW
_chemical_formula_sum   'Sn2 Hg1 W1'
_cell_volume   97.87
_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  Sn1  1  0.84  0.0  0.91  1.0
  Sn  Sn2  1  0.84  0.0  0.24  1.0
  Hg  Hg0  1  0.0  0.0  0.57  1.0
  W  W3  1  0.0  0.0  0.0  1.0

data_Sn2HgW
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   11.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2HgW
_chemical_formula_sum   'Sn2 Hg1 W1'
_cell_volume   97.87
_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  0.84  0.0  0.24  1.0
  Sn  Sn1  1  0.84  0.0  0.91  1.0
  Hg  Hg2  1  0.0  0.0  0.57  1.0
  W  W3  1  0.0  0.0  0.0  1.0

Sn Sn Hg W
Sn Sn Hg W 0 3 + o + 1 1 o + o 1 1 + o o 1 3 + o o 2 2 o + o 2 2 + o o 