data_NbHgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.22
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   94.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHgSe2
_chemical_formula_sum   'Nb1 Hg1 Se2'
_cell_volume   79.28
_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  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.69  0.0  0.93  1.0
  Se  Se2  1  0.48  0.61  0.57  1.0
  Se  Se3  1  0.04  0.61  0.29  1.0

data_NbHgSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.22
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   94.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHgSe2
_chemical_formula_sum   'Nb1 Hg1 Se2'
_cell_volume   79.28
_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  0.69  0.0  0.93  1.0
  Se  Se2  1  0.04  0.61  0.29  1.0
  Se  Se3  1  0.48  0.61  0.57  1.0

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