data_BaHgBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   144.67
_cell_angle_beta   144.67
_cell_angle_gamma   50.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHgBi
_chemical_formula_sum   'Ba1 Hg1 Bi1'
_cell_volume   105.64
_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  0.1  1.0
  Hg  Hg2  1  0.0  0.0  0.35  1.0
  Bi  Bi1  1  0.0  0.0  0.87  1.0

data_BaHgBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   115.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHgBi
_chemical_formula_sum   'Ba2 Hg2 Bi2'
_cell_volume   211.28
_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  0.9  1.0
  Hg  Hg1  2  0.0  0.0  0.65  1.0
  Bi  Bi2  2  0.0  0.0  0.13  1.0

Ba Hg Bi
Ba Hg Bi 0 2 o o - 0 1 o o o 