data_Hg3W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3W
_chemical_formula_sum   'Hg6 W2'
_cell_volume   175.43
_cell_formula_units_Z   2
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
  Hg  Hg0  1  0.49  0.99  0.57  1.0
  Hg  Hg1  1  0.47  0.56  0.57  1.0
  Hg  Hg2  1  0.49  0.01  0.19  1.0
  Hg  Hg3  1  0.45  0.99  0.57  1.0
  Hg  Hg4  1  0.47  0.44  0.19  1.0
  Hg  Hg5  1  0.45  0.01  0.19  1.0
  W  W6  1  0.47  0.6  0.19  1.0
  W  W7  1  0.47  0.4  0.57  1.0

data_Hg3W
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.77
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   113.66
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hg3W
_chemical_formula_sum   'Hg6 W2'
_cell_volume   175.43
_cell_formula_units_Z   2
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
  Hg  Hg0  2  0.19  0.0  0.56  1.0
  Hg  Hg1  2  0.19  0.02  0.99  1.0
  Hg  Hg2  2  0.19  0.98  0.99  1.0
  W  W3  2  0.19  0.0  0.4  1.0

Hg Hg Hg Hg Hg Hg W W
Hg Hg Hg Hg Hg Hg W W 0 3 o o o 1 7 o o o 2 5 o o o 4 6 o o o 