data_BaAgHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.68
_cell_angle_alpha   105.68
_cell_angle_beta   105.68
_cell_angle_gamma   49.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAgHg2
_chemical_formula_sum   'Ba1 Ag1 Hg2'
_cell_volume   124.58
_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
  Ba  Ba1  1  0.05  0.0  0.44  1.0
  Ag  Ag0  1  0.11  0.0  0.89  1.0
  Hg  Hg2  1  0.34  0.0  0.22  1.0
  Hg  Hg3  1  0.24  0.0  0.0  1.0

data_BaAgHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.61
_cell_length_b   5.5
_cell_length_c   5.68
_cell_angle_alpha   105.68
_cell_angle_beta   90.0
_cell_angle_gamma   114.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAgHg2
_chemical_formula_sum   'Ba1 Ag1 Hg2'
_cell_volume   124.58
_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
  Ba  Ba0  1  0.0  0.95  0.56  1.0
  Ag  Ag1  1  0.0  0.89  0.11  1.0
  Hg  Hg2  1  0.0  0.66  0.78  1.0
  Hg  Hg3  1  0.0  0.76  1.0  1.0

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