data_ReSi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   4.02
_cell_angle_alpha   103.74
_cell_angle_beta   103.74
_cell_angle_gamma   23.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSi2Hg
_chemical_formula_sum   'Re1 Si2 Hg1'
_cell_volume   74.16
_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  0.65  0.0  0.82  1.0
  Si  Si2  1  0.88  0.0  0.32  1.0
  Si  Si3  1  0.71  0.0  0.85  1.0
  Hg  Hg0  1  0.51  0.0  0.86  1.0

data_ReSi2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.02
_cell_length_c   6.88
_cell_angle_alpha   103.74
_cell_angle_beta   101.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSi2Hg
_chemical_formula_sum   'Re1 Si2 Hg1'
_cell_volume   74.16
_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
  Si  Si0  1  0.0  0.32  0.88  1.0
  Re  Re1  1  0.0  0.82  0.65  1.0
  Si  Si2  1  0.0  0.85  0.71  1.0
  Hg  Hg3  1  0.0  0.86  0.51  1.0

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