data_Hg3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   7.77
_cell_angle_alpha   97.18
_cell_angle_beta   97.18
_cell_angle_gamma   62.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3B
_chemical_formula_sum   'Hg3 B1'
_cell_volume   87.41
_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  0.49  0.0  0.85  1.0
  Hg  Hg2  1  0.86  0.0  0.33  1.0
  Hg  Hg3  1  0.11  0.0  0.36  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Hg3B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   7.77
_cell_angle_alpha   82.82
_cell_angle_beta   82.82
_cell_angle_gamma   62.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3B
_chemical_formula_sum   'Hg3 B1'
_cell_volume   87.41
_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  0.14  0.0  0.33  1.0
  Hg  Hg1  1  0.51  0.0  0.85  1.0
  Hg  Hg2  1  0.89  0.0  0.36  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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