data_HgMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   2.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgMo3
_chemical_formula_sum   'Hg1 Mo3'
_cell_volume   67.37
_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  0.85  0.0  0.0  1.0
  Mo  Mo1  1  0.43  0.11  0.4  1.0
  Mo  Mo2  1  0.43  0.89  0.4  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

data_HgMo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   111.94
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgMo3
_chemical_formula_sum   'Hg1 Mo3'
_cell_volume   67.37
_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  -0.0  0.85  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.4  0.43  0.11  1.0
  Mo  Mo3  1  0.4  0.43  0.89  1.0

Hg Mo Mo Mo
Hg Mo Mo Mo 0 3 + o o 1 2 o - o 