data_ReSiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   2.99
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   102.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSiB2
_chemical_formula_sum   'Re1 Si1 B2'
_cell_volume   42.33
_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  Re2  1  0.97  0.0  0.36  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.46  0.49  0.45  1.0
  B  B1  1  0.47  0.49  0.27  1.0

data_ReSiB2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.0
_cell_length_b   2.99
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   102.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ReSiB2
_chemical_formula_sum   'Re1 Si1 B2'
_cell_volume   42.33
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.97  0.0  0.36  1.0
  B  B2  1  0.46  0.5  0.45  1.0
  B  B3  1  0.47  0.5  0.27  1.0

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