data_Mg2HgW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   149.2
_cell_angle_beta   127.46
_cell_angle_gamma   62.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2HgW
_chemical_formula_sum   'Mg2 Hg1 W1'
_cell_volume   74.79
_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
  Mg  Mg1  1  0.51  0.0  0.47  1.0
  Mg  Mg2  1  0.0  0.53  0.42  1.0
  Hg  Hg0  1  0.0  0.0  0.89  1.0
  W  W3  1  0.0  0.0  0.0  1.0

data_Mg2HgW
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   5.05
_cell_length_c   5.71
_cell_angle_alpha   116.27
_cell_angle_beta   105.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2HgW
_chemical_formula_sum   'Mg2 Hg1 W1'
_cell_volume   74.79
_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
  Mg  Mg0  1  0.0  0.47  0.95  1.0
  Mg  Mg1  1  0.47  0.9  0.9  1.0
  Hg  Hg2  1  0.0  0.89  0.89  1.0
  W  W3  1  0.0  0.0  0.0  1.0

Mg Mg Hg W
Mg Mg Hg W 0 3 o o o 0 3 + o + 0 2 o o - 0 2 + o o 0 0 o + + 0 1 + - o 0 1 + o + 1 3 o + + 1 3 o o o 1 2 o + o 1 2 o o - 2 3 o o + 