data_HgB2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   142.83
_cell_angle_beta   142.83
_cell_angle_gamma   53.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgB2Mo
_chemical_formula_sum   'Hg1 B2 Mo1'
_cell_volume   50.02
_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  0.65  0.0  0.31  1.0
  B  B0  1  0.0  0.65  0.31  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.61  1.0

data_HgB2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   5.17
_cell_angle_alpha   108.58
_cell_angle_beta   108.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgB2Mo
_chemical_formula_sum   'Hg1 B2 Mo1'
_cell_volume   50.02
_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  0.69  0.0  0.34  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.34  0.65  0.34  1.0
  Mo  Mo3  1  0.39  0.0  0.39  1.0

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