data_Nb2HgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   5.47
_cell_angle_alpha   105.21
_cell_angle_beta   105.21
_cell_angle_gamma   40.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2HgSe
_chemical_formula_sum   'Nb2 Hg1 Se1'
_cell_volume   78.74
_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  Nb1  1  0.32  0.0  0.03  1.0
  Nb  Nb2  1  0.14  0.0  0.22  1.0
  Hg  Hg0  1  0.73  0.0  0.63  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Nb2HgSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.79
_cell_length_c   5.47
_cell_angle_alpha   105.21
_cell_angle_beta   90.0
_cell_angle_gamma   110.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2HgSe
_chemical_formula_sum   'Nb2 Hg1 Se1'
_cell_volume   78.74
_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  0.68  0.97  1.0
  Nb  Nb1  1  0.0  0.86  0.78  1.0
  Hg  Hg2  1  0.0  0.27  0.37  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Nb Nb Hg Se
Nb Nb Hg Se 0 3 o o o 0 1 o o o 1 3 o o o 2 3 + o + 