data_HgMoCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   3.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgMoCl2
_chemical_formula_sum   'Hg1 Mo1 Cl2'
_cell_volume   90.0
_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  Hg2  1  0.22  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.61  0.79  0.95  1.0
  Cl  Cl1  1  0.61  0.21  0.95  1.0

data_HgMoCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   96.11
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgMoCl2
_chemical_formula_sum   'Hg1 Mo1 Cl2'
_cell_volume   90.0
_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  0.22  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.95  0.61  0.21  1.0
  Cl  Cl3  1  0.95  0.61  0.79  1.0

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