data_Hg5B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg5B
_chemical_formula_sum   'Hg5 B1'
_cell_volume   171.61
_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  0.87  0.66  0.0  1.0
  Hg  Hg2  1  0.0  0.32  0.0  1.0
  Hg  Hg3  1  0.56  0.49  0.0  1.0
  Hg  Hg4  1  0.44  0.49  0.0  1.0
  Hg  Hg5  1  0.87  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Hg5B
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.75
_cell_length_b   6.0
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Hg5B
_chemical_formula_sum   'Hg5 B1'
_cell_volume   171.61
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.32  1.0
  Hg  Hg1  1  0.44  0.0  0.49  1.0
  Hg  Hg2  1  0.56  0.0  0.49  1.0
  Hg  Hg3  1  0.87  0.0  0.0  1.0
  Hg  Hg4  1  0.87  0.0  0.66  1.0
  B  B5  1  0.0  0.0  0.0  1.0

Hg Hg Hg Hg Hg B
Hg Hg Hg Hg Hg B 0 2 o o o 0 5 + + o 1 5 o o o 1 4 - o o 2 3 o o o 4 5 + o o 