data_ReHgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   145.08
_cell_angle_beta   145.08
_cell_angle_gamma   50.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReHgB2
_chemical_formula_sum   'Re1 Hg1 B2'
_cell_volume   50.33
_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  0.86  1.0
  Hg  Hg2  1  0.61  0.0  0.43  1.0
  B  B0  1  0.0  0.61  0.43  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_ReHgB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   5.36
_cell_angle_alpha   107.46
_cell_angle_beta   107.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReHgB2
_chemical_formula_sum   'Re1 Hg1 B2'
_cell_volume   50.33
_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  0.86  0.86  0.86  1.0
  Hg  Hg1  1  0.43  0.82  0.82  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  B  B3  1  0.82  0.43  0.82  1.0

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