data_Na2HgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.79
_cell_length_b   8.79
_cell_length_c   8.79
_cell_angle_alpha   26.3
_cell_angle_beta   26.3
_cell_angle_gamma   26.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2HgBr
_chemical_formula_sum   'Na2 Hg1 Br1'
_cell_volume   117.58
_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
  Na  Na2  1  0.0  0.0  0.82  1.0
  Na  Na3  1  0.0  0.0  0.63  1.0
  Hg  Hg1  1  0.0  0.0  0.72  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Na2HgBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.93
_cell_length_b   4.0
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   105.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2HgBr
_chemical_formula_sum   'Na4 Hg2 Br2'
_cell_volume   235.16
_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
  Na  Na0  2  0.0  0.0  0.18  1.0
  Na  Na1  2  0.0  0.0  0.37  1.0
  Hg  Hg2  2  0.0  0.0  0.28  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Na Na Hg Br
Na Na Hg Br 0 2 o o o 0 3 o o + 1 2 o o o 