data_Ta2ReHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2ReHg
_chemical_formula_sum   'Ta2 Re1 Hg1'
_cell_volume   72.57
_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
  Ta  Ta2  1  0.57  0.57  0.59  1.0
  Ta  Ta3  1  0.57  0.57  0.73  1.0
  Re  Re1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.66  1.0

data_Ta2ReHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2ReHg
_chemical_formula_sum   'Ta4 Re2 Hg2'
_cell_volume   145.14
_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
  Ta  Ta0  2  0.07  0.5  0.59  1.0
  Ta  Ta1  2  0.07  0.5  0.73  1.0
  Re  Re2  2  0.0  0.0  0.0  1.0
  Hg  Hg3  2  0.0  0.0  0.66  1.0

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