data_NbHgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHgB2
_chemical_formula_sum   'Nb1 Hg1 B2'
_cell_volume   56.5
_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
  Nb  Nb3  1  0.0  0.0  0.2  1.0
  Hg  Hg2  1  0.58  0.0  0.66  1.0
  B  B0  1  0.58  0.0  0.23  1.0
  B  B1  1  0.0  0.0  0.68  1.0

data_NbHgB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.1
_cell_length_b   5.44
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbHgB2
_chemical_formula_sum   'Nb2 Hg2 B4'
_cell_volume   113.02
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Nb  Nb0  2  0.0  0.0  0.2  1.0
  Hg  Hg1  2  0.08  0.5  0.66  1.0
  B  B2  2  0.0  0.0  0.68  1.0
  B  B3  2  0.08  0.5  0.23  1.0

Nb Hg B B