data_NbHg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   3.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   130.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHg2B
_chemical_formula_sum   'Nb1 Hg2 B1'
_cell_volume   72.11
_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  0.3  0.0  0.0  1.0
  Hg  Hg1  1  0.3  0.74  0.56  1.0
  Hg  Hg2  1  0.3  0.26  0.56  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_NbHg2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.59
_cell_length_c   5.53
_cell_angle_alpha   114.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHg2B
_chemical_formula_sum   'Nb1 Hg2 B1'
_cell_volume   72.11
_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  Nb0  1  0.0  0.0  0.3  1.0
  Hg  Hg1  1  0.56  0.26  0.56  1.0
  Hg  Hg2  1  0.56  0.74  0.03  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Nb Hg Hg B