data_Ba2TcHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   8.87
_cell_angle_alpha   97.9
_cell_angle_beta   97.9
_cell_angle_gamma   45.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TcHg
_chemical_formula_sum   'Ba2 Tc1 Hg1'
_cell_volume   141.96
_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  0.22  0.0  0.87  1.0
  Ba  Ba1  1  0.27  0.0  0.9  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.75  0.0  0.39  1.0

data_Ba2TcHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.77
_cell_length_c   8.87
_cell_angle_alpha   97.9
_cell_angle_beta   90.0
_cell_angle_gamma   112.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TcHg
_chemical_formula_sum   'Ba2 Tc1 Hg1'
_cell_volume   141.96
_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  0.73  0.1  1.0
  Ba  Ba1  1  0.0  0.78  0.13  1.0
  Tc  Tc2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.25  0.61  1.0

Ba Ba Tc Hg
Ba Ba Tc Hg 0 1 o o o 0 2 o o + 0 3 - o o 1 2 o o + 1 3 o o + 2 3 o o o 2 3 - o o 3 3 o + o 3 3 + - o 3 3 + o o 