data_Hg2BiW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   3.18
_cell_angle_alpha   101.5
_cell_angle_beta   101.5
_cell_angle_gamma   122.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BiW
_chemical_formula_sum   'Hg2 Bi1 W1'
_cell_volume   89.29
_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
  Hg  Hg1  1  0.8  0.35  0.45  1.0
  Hg  Hg2  1  0.8  0.65  0.45  1.0
  Bi  Bi0  1  0.91  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.0  1.0

data_Hg2BiW
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.36
_cell_length_c   6.04
_cell_angle_alpha   113.93
_cell_angle_beta   101.5
_cell_angle_gamma   98.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BiW
_chemical_formula_sum   'Hg2 Bi1 W1'
_cell_volume   89.29
_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
  Hg  Hg0  1  0.09  0.65  0.45  1.0
  Hg  Hg1  1  0.8  0.35  0.15  1.0
  Bi  Bi2  1  0.0  0.0  0.91  1.0
  W  W3  1  0.0  0.0  0.0  1.0

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