data_Mn2NbHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   3.56
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2NbHg
_chemical_formula_sum   'Mn2 Nb1 Hg1'
_cell_volume   61.29
_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  0.0  0.0  0.36  1.0
  Mn  Mn2  1  0.45  0.78  0.33  1.0
  Nb  Nb3  1  0.0  0.0  0.65  1.0
  Hg  Hg0  1  0.45  0.78  0.57  1.0

data_Mn2NbHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   3.56
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2NbHg
_chemical_formula_sum   'Mn2 Nb1 Hg1'
_cell_volume   61.29
_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  Mn0  1  0.0  0.0  0.36  1.0
  Mn  Mn1  1  0.45  0.78  0.33  1.0
  Nb  Nb2  1  0.0  0.0  0.65  1.0
  Hg  Hg3  1  0.45  0.78  0.57  1.0

Mn Mn Nb Hg
Mn Mn Nb Hg 0 1 - - o 0 1 o - o 0 2 o o o 1 3 o o o 2 3 - - o 2 3 o - o 