data_ReHg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.16
_cell_length_b   8.16
_cell_length_c   3.13
_cell_angle_alpha   91.91
_cell_angle_beta   91.91
_cell_angle_gamma   20.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReHg2B
_chemical_formula_sum   'Re1 Hg2 B1'
_cell_volume   73.93
_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  0.97  0.0  0.57  1.0
  Hg  Hg1  1  0.34  0.0  0.53  1.0
  Hg  Hg2  1  0.6  0.0  0.6  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_ReHg2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   3.13
_cell_length_c   8.16
_cell_angle_alpha   91.91
_cell_angle_beta   100.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReHg2B
_chemical_formula_sum   'Re1 Hg2 B1'
_cell_volume   73.93
_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  0.57  0.97  1.0
  Hg  Hg1  1  0.0  0.53  0.34  1.0
  Hg  Hg2  1  0.0  0.6  0.6  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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