data_TiReB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   32.68
_cell_angle_beta   32.68
_cell_angle_gamma   32.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiReB2
_chemical_formula_sum   'Ti1 Re1 B2'
_cell_volume   43.6
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.0  0.0  0.83  1.0
  B  B0  1  0.0  0.0  0.89  1.0
  B  B1  1  0.0  0.0  0.77  1.0

data_TiReB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   3.11
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   108.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiReB2
_chemical_formula_sum   'Ti2 Re2 B4'
_cell_volume   87.2
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.17  1.0
  B  B2  2  0.0  0.0  0.11  1.0
  B  B3  2  0.0  0.0  0.23  1.0

Ti Re B B
Ti Re B B 0 2 o o - 1 3 o o o 1 2 o o o 