data_Re2AgHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.86
_cell_length_b   9.86
_cell_length_c   9.86
_cell_angle_alpha   16.47
_cell_angle_beta   16.47
_cell_angle_gamma   16.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2AgHg
_chemical_formula_sum   'Re2 Ag1 Hg1'
_cell_volume   67.12
_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  Re2  1  0.0  0.0  0.83  1.0
  Re  Re3  1  0.0  0.0  0.33  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.58  1.0

data_Re2AgHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.89
_cell_length_b   2.82
_cell_length_c   9.86
_cell_angle_alpha   90.0
_cell_angle_beta   99.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Re2AgHg
_chemical_formula_sum   'Re4 Ag2 Hg2'
_cell_volume   134.24
_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  0.17  1.0
  Re  Re1  2  0.0  0.0  0.67  1.0
  Ag  Ag2  2  0.0  0.0  0.0  1.0
  Hg  Hg3  2  0.0  0.0  0.42  1.0

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