data_BaTcHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   3.86
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTcHg2
_chemical_formula_sum   'Ba1 Tc1 Hg2'
_cell_volume   109.32
_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  0.87  0.93  0.58  1.0
  Tc  Tc3  1  0.0  0.0  0.12  1.0
  Hg  Hg1  1  0.0  0.0  0.36  1.0
  Hg  Hg2  1  0.87  0.93  0.33  1.0

data_BaTcHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.86
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTcHg2
_chemical_formula_sum   'Ba1 Tc1 Hg2'
_cell_volume   109.32
_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  0.87  0.93  0.58  1.0
  Tc  Tc1  1  0.0  0.0  0.12  1.0
  Hg  Hg2  1  0.0  0.0  0.36  1.0
  Hg  Hg3  1  0.87  0.93  0.33  1.0

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