data_CrReB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   33.84
_cell_angle_beta   33.84
_cell_angle_gamma   33.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrReB2
_chemical_formula_sum   'Cr1 Re1 B2'
_cell_volume   39.79
_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
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.4  1.0
  B  B0  1  0.0  0.0  0.03  1.0
  B  B1  1  0.0  0.0  0.78  1.0

data_CrReB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   3.05
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   109.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrReB2
_chemical_formula_sum   'Cr2 Re2 B4'
_cell_volume   79.58
_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
  Cr  Cr0  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.6  1.0
  B  B2  2  0.0  0.0  0.22  1.0
  B  B3  2  0.0  0.0  0.97  1.0

Cr Re B B