data_BaHg2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   6.44
_cell_angle_alpha   112.78
_cell_angle_beta   112.78
_cell_angle_gamma   52.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Os
_chemical_formula_sum   'Ba1 Hg2 Os1'
_cell_volume   116.72
_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  0.89  0.0  0.22  1.0
  Hg  Hg1  1  0.91  0.0  0.58  1.0
  Hg  Hg2  1  0.17  0.0  0.13  1.0
  Os  Os3  1  0.4  0.0  0.78  1.0

data_BaHg2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   5.03
_cell_length_c   6.44
_cell_angle_alpha   112.78
_cell_angle_beta   90.0
_cell_angle_gamma   116.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Os
_chemical_formula_sum   'Ba1 Hg2 Os1'
_cell_volume   116.72
_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  0.11  0.78  1.0
  Hg  Hg1  1  0.0  0.09  0.42  1.0
  Hg  Hg2  1  0.0  0.83  0.87  1.0
  Os  Os3  1  0.0  0.6  0.22  1.0

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