data_TaReHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.91
_cell_length_b   9.91
_cell_length_c   9.91
_cell_angle_alpha   17.15
_cell_angle_beta   17.15
_cell_angle_gamma   17.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaReHg2
_chemical_formula_sum   'Ta1 Re1 Hg2'
_cell_volume   73.86
_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  Ta3  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.0  0.0  0.65  1.0
  Hg  Hg0  1  0.0  0.0  0.27  1.0
  Hg  Hg1  1  0.0  0.0  0.03  1.0

data_TaReHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.12
_cell_length_b   2.96
_cell_length_c   9.91
_cell_angle_alpha   90.0
_cell_angle_beta   99.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaReHg2
_chemical_formula_sum   'Ta2 Re2 Hg4'
_cell_volume   147.72
_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  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.35  1.0
  Hg  Hg2  2  0.0  0.0  0.73  1.0
  Hg  Hg3  2  0.0  0.0  0.97  1.0

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