data_BaTa2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.29
_cell_length_b   11.29
_cell_length_c   11.29
_cell_angle_alpha   15.86
_cell_angle_beta   15.86
_cell_angle_gamma   15.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTa2Hg
_chemical_formula_sum   'Ba1 Ta2 Hg1'
_cell_volume   93.61
_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
  Ta  Ta2  1  0.0  0.0  0.01  1.0
  Ta  Ta3  1  0.0  0.0  0.42  1.0
  Hg  Hg1  1  0.0  0.0  0.71  1.0

data_BaTa2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.39
_cell_length_b   3.11
_cell_length_c   11.29
_cell_angle_alpha   90.0
_cell_angle_beta   99.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTa2Hg
_chemical_formula_sum   'Ba2 Ta4 Hg2'
_cell_volume   187.21
_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
  Ta  Ta1  2  0.0  0.0  0.58  1.0
  Ta  Ta2  2  0.0  0.0  0.99  1.0
  Hg  Hg3  2  0.0  0.0  0.29  1.0

Ba Ta Ta Hg