data_Ba2MnHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   9.5
_cell_angle_alpha   102.32
_cell_angle_beta   102.32
_cell_angle_gamma   56.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MnHg
_chemical_formula_sum   'Ba2 Mn1 Hg1'
_cell_volume   163.07
_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  0.29  0.0  0.04  1.0
  Ba  Ba1  1  0.53  0.0  0.18  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.91  0.0  0.61  1.0

data_Ba2MnHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.61
_cell_length_c   9.5
_cell_angle_alpha   102.32
_cell_angle_beta   90.0
_cell_angle_gamma   118.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MnHg
_chemical_formula_sum   'Ba2 Mn1 Hg1'
_cell_volume   163.07
_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  0.47  0.82  1.0
  Ba  Ba1  1  0.0  0.71  0.96  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.09  0.39  1.0

Ba Ba Mn Hg
Ba Ba Mn Hg 0 2 o o o 0 1 o o o 0 3 - o - 1 3 o o o 2 3 - o - 3 3 o + o 3 3 + - o 3 3 + o o 