data_Re2TcHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2TcHg
_chemical_formula_sum   'Re2 Tc1 Hg1'
_cell_volume   65.4
_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
  Re  Re1  1  0.0  0.0  0.21  1.0
  Re  Re2  1  0.43  0.43  0.02  1.0
  Tc  Tc3  1  0.0  0.0  0.82  1.0
  Hg  Hg0  1  0.43  0.43  0.03  1.0

data_Re2TcHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Re2TcHg
_chemical_formula_sum   'Re4 Tc2 Hg2'
_cell_volume   130.81
_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
  Re  Re0  2  0.0  0.0  0.21  1.0
  Tc  Tc1  2  0.0  0.0  0.82  1.0
  Re  Re2  2  0.43  0.0  0.02  1.0
  Hg  Hg3  2  0.43  0.0  0.03  1.0

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