data_Hg5B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg5B4
_chemical_formula_sum   'Hg10 B8'
_cell_volume   313.12
_cell_formula_units_Z   2
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  Hg8  1  0.5  0.32  0.68  1.0
  Hg  Hg9  1  0.92  0.0  0.68  1.0
  Hg  Hg10  1  0.04  0.66  0.68  1.0
  Hg  Hg11  1  0.96  0.66  0.89  1.0
  Hg  Hg12  1  0.99  0.0  0.89  1.0
  Hg  Hg13  1  0.5  0.32  0.89  1.0
  Hg  Hg14  1  0.0  0.99  0.78  1.0
  Hg  Hg15  1  0.46  1.0  0.0  1.0
  Hg  Hg16  1  0.46  1.0  0.78  1.0
  Hg  Hg17  1  0.0  0.99  0.0  1.0
  B  B0  1  0.0  0.0  0.78  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.31  0.27  0.68  1.0
  B  B3  1  0.29  0.0  0.68  1.0
  B  B4  1  0.85  0.72  0.68  1.0
  B  B5  1  0.15  0.72  0.89  1.0
  B  B6  1  0.62  0.0  0.89  1.0
  B  B7  1  0.69  0.27  0.89  1.0

data_Hg5B4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg5B4
_chemical_formula_sum   'Hg10 B8'
_cell_volume   313.12
_cell_formula_units_Z   2
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  0.99  0.0  1.0
  Hg  Hg1  1  0.0  0.99  0.78  1.0
  Hg  Hg2  1  0.04  0.66  0.68  1.0
  Hg  Hg3  1  0.46  1.0  -0.0  1.0
  Hg  Hg4  1  0.46  1.0  0.78  1.0
  Hg  Hg5  1  0.5  0.32  0.68  1.0
  Hg  Hg6  1  0.5  0.32  0.89  1.0
  Hg  Hg7  1  0.92  0.0  0.68  1.0
  Hg  Hg8  1  0.96  0.66  0.89  1.0
  Hg  Hg9  1  0.99  0.0  0.89  1.0
  B  B10  1  0.0  0.0  0.0  1.0
  B  B11  1  0.0  0.0  0.78  1.0
  B  B12  1  0.15  0.72  0.89  1.0
  B  B13  1  0.29  0.0  0.68  1.0
  B  B14  1  0.31  0.27  0.68  1.0
  B  B15  1  0.62  0.0  0.89  1.0
  B  B16  1  0.69  0.27  0.89  1.0
  B  B17  1  0.85  0.72  0.68  1.0

Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg B B B B B B B B