data_Hg2BMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.08
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   97.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BMo
_chemical_formula_sum   'Hg2 B1 Mo1'
_cell_volume   73.06
_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  0.58  0.54  0.38  1.0
  Hg  Hg2  1  0.97  0.0  0.3  1.0
  B  B0  1  0.87  0.0  0.82  1.0
  Mo  Mo3  1  0.42  0.54  0.57  1.0

data_Hg2BMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.1
_cell_length_c   7.69
_cell_angle_alpha   97.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BMo
_chemical_formula_sum   'Hg2 B1 Mo1'
_cell_volume   73.06
_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  0.03  0.7  1.0
  Hg  Hg1  1  0.46  0.42  0.62  1.0
  B  B2  1  0.0  0.13  0.18  1.0
  Mo  Mo3  1  0.46  0.58  0.43  1.0

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