data_BaTaHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   6.56
_cell_angle_alpha   98.24
_cell_angle_beta   98.24
_cell_angle_gamma   34.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaHg2
_chemical_formula_sum   'Ba1 Ta1 Hg2'
_cell_volume   111.37
_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  0.81  0.0  0.95  1.0
  Ta  Ta3  1  0.82  0.0  0.57  1.0
  Hg  Hg1  1  0.99  0.0  0.19  1.0
  Hg  Hg2  1  0.65  0.0  0.01  1.0

data_BaTaHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.5
_cell_length_c   6.56
_cell_angle_alpha   98.24
_cell_angle_beta   90.0
_cell_angle_gamma   107.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaHg2
_chemical_formula_sum   'Ba1 Ta1 Hg2'
_cell_volume   111.37
_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  0.19  0.05  1.0
  Ta  Ta1  1  0.0  0.18  0.43  1.0
  Hg  Hg2  1  0.0  0.01  0.81  1.0
  Hg  Hg3  1  0.0  0.35  0.99  1.0

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