data_Re2HgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2HgB
_chemical_formula_sum   'Re2 Hg1 B1'
_cell_volume   60.43
_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  Re2  1  0.0  0.0  0.38  1.0
  Re  Re3  1  0.48  0.48  0.17  1.0
  Hg  Hg1  1  0.48  0.48  0.13  1.0
  B  B0  1  0.0  0.0  0.69  1.0

data_Re2HgB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Re2HgB
_chemical_formula_sum   'Re4 Hg2 B2'
_cell_volume   120.86
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.38  1.0
  Re  Re1  2  0.48  0.0  0.17  1.0
  Hg  Hg2  2  0.48  0.0  0.13  1.0
  B  B3  2  0.0  0.0  0.69  1.0

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