data_Ba2HgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07
_cell_length_b   9.07
_cell_length_c   9.07
_cell_angle_alpha   30.35
_cell_angle_beta   30.35
_cell_angle_gamma   30.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HgBr
_chemical_formula_sum   'Ba2 Hg1 Br1'
_cell_volume   169.11
_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
  Ba  Ba0  1  0.0  0.0  0.41  1.0
  Ba  Ba1  1  0.0  0.0  0.54  1.0
  Hg  Hg3  1  0.0  0.0  0.98  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_Ba2HgBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.23
_cell_length_b   4.75
_cell_length_c   9.07
_cell_angle_alpha   90.0
_cell_angle_beta   107.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2HgBr
_chemical_formula_sum   'Ba4 Hg2 Br2'
_cell_volume   338.23
_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
  Ba  Ba0  2  0.0  0.0  0.46  1.0
  Ba  Ba1  2  0.0  0.0  0.59  1.0
  Hg  Hg2  2  0.0  0.0  0.02  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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