data_NbHg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   55.43
_cell_angle_beta   55.43
_cell_angle_gamma   55.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHg5
_chemical_formula_sum   'Nb1 Hg5'
_cell_volume   137.18
_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  Nb5  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.1  0.0  0.6  1.0
  Hg  Hg1  1  0.95  0.18  0.6  1.0
  Hg  Hg2  1  0.95  0.82  0.6  1.0
  Hg  Hg3  1  0.0  0.0  0.31  1.0
  Hg  Hg4  1  0.0  0.0  0.9  1.0

data_NbHg5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   6.01
_cell_angle_alpha   62.28
_cell_angle_beta   62.28
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHg5
_chemical_formula_sum   'Nb1 Hg5'
_cell_volume   137.18
_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  0.0  1.0
  Hg  Hg1  1  0.0  0.1  0.9  1.0
  Hg  Hg2  1  0.0  0.4  0.7  1.0
  Hg  Hg3  1  0.0  0.69  0.31  1.0
  Hg  Hg4  1  0.18  0.4  0.37  1.0
  Hg  Hg5  1  0.82  0.4  0.74  1.0

Nb Hg Hg Hg Hg Hg