data_ReNi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   150.46
_cell_angle_beta   130.53
_cell_angle_gamma   58.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReNi2Hg
_chemical_formula_sum   'Re1 Ni2 Hg1'
_cell_volume   57.1
_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  0.91  1.0
  Ni  Ni1  1  0.0  0.0  0.13  1.0
  Ni  Ni2  1  0.0  0.24  0.36  1.0
  Hg  Hg0  1  0.36  0.0  0.27  1.0

data_ReNi2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.48
_cell_length_c   5.35
_cell_angle_alpha   114.74
_cell_angle_beta   104.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReNi2Hg
_chemical_formula_sum   'Re1 Ni2 Hg1'
_cell_volume   57.1
_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  0.0  0.91  0.91  1.0
  Ni  Ni1  1  0.0  0.13  0.13  1.0
  Ni  Ni2  1  0.76  0.12  0.12  1.0
  Hg  Hg3  1  0.0  0.27  0.9  1.0

Re Ni Ni Hg
Re Ni Ni Hg 0 2 o o + 0 1 o o + 0 3 o o + 1 2 o o o 1 3 o o o 2 3 o o o 