data_MnNbHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0
_cell_length_b   6.78
_cell_length_c   2.9
_cell_angle_alpha   82.13
_cell_angle_beta   73.63
_cell_angle_gamma   24.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNbHg
_chemical_formula_sum   'Mn1 Nb1 Hg1'
_cell_volume   51.67
_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
  Mn  Mn1  1  0.64  0.39  0.95  1.0
  Nb  Nb2  1  0.64  0.39  0.12  1.0
  Hg  Hg0  1  0.64  0.39  0.09  1.0

data_MnNbHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.28
_cell_length_b   13.16
_cell_length_c   2.9
_cell_angle_alpha   90.0
_cell_angle_beta   124.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnNbHg
_chemical_formula_sum   'Mn2 Nb2 Hg2'
_cell_volume   103.33
_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
  Mn  Mn0  2  0.39  0.0  0.41  1.0
  Nb  Nb1  2  0.39  0.0  0.24  1.0
  Hg  Hg2  2  0.39  0.0  0.27  1.0

Mn Nb Hg
Mn Nb Hg 0 2 o o + 0 1 o o + 1 2 o o o 