data_ReNiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   149.33
_cell_angle_beta   127.35
_cell_angle_gamma   62.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReNiHg2
_chemical_formula_sum   'Re1 Ni1 Hg2'
_cell_volume   66.97
_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  Re3  1  0.0  0.0  0.71  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.46  0.0  0.17  1.0
  Hg  Hg1  1  0.0  0.44  0.54  1.0

data_ReNiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.88
_cell_length_c   5.5
_cell_angle_alpha   116.32
_cell_angle_beta   105.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReNiHg2
_chemical_formula_sum   'Re1 Ni1 Hg2'
_cell_volume   66.97
_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  Re0  1  0.29  0.29  0.29  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.28  0.83  0.28  1.0
  Hg  Hg3  1  0.46  0.9  0.9  1.0

Re Ni Hg Hg