data_BaHf2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   136.02
_cell_angle_beta   136.02
_cell_angle_gamma   63.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Hg
_chemical_formula_sum   'Ba1 Hf2 Hg1'
_cell_volume   108.58
_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  0.0  0.0  1.0
  Hf  Hf1  1  0.29  0.0  0.59  1.0
  Hf  Hf2  1  0.0  0.29  0.59  1.0
  Hg  Hg3  1  0.0  0.0  0.18  1.0

data_BaHf2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   121.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHf2Hg
_chemical_formula_sum   'Ba2 Hf4 Hg2'
_cell_volume   217.17
_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  0.0  1.0
  Hf  Hf1  4  0.36  0.36  0.3  1.0
  Hg  Hg2  2  0.0  0.0  0.18  1.0

Ba Hf Hf Hg