data_Ba2TcHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   121.38
_cell_angle_beta   121.38
_cell_angle_gamma   87.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TcHg
_chemical_formula_sum   'Ba2 Tc1 Hg1'
_cell_volume   131.49
_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  0.07  1.0
  Ba  Ba1  1  0.0  0.81  0.07  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.15  1.0

data_Ba2TcHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.96
_cell_length_b   7.96
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   133.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2TcHg
_chemical_formula_sum   'Ba4 Tc2 Hg2'
_cell_volume   262.97
_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  4  0.33  0.41  0.74  1.0
  Tc  Tc1  2  0.0  0.0  0.0  1.0
  Hg  Hg2  2  0.35  0.5  0.85  1.0

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