data_CrB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   3.37
_cell_length_c   3.37
_cell_angle_alpha   127.02
_cell_angle_beta   108.71
_cell_angle_gamma   94.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrB2
_chemical_formula_sum   'Cr1 B2'
_cell_volume   27.15
_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
  B  B0  1  0.51  0.0  0.45  1.0
  B  B1  1  0.0  0.97  0.84  1.0

data_CrB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.37
_cell_length_c   3.37
_cell_angle_alpha   71.29
_cell_angle_beta   63.51
_cell_angle_gamma   63.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrB2
_chemical_formula_sum   'Cr1 B2'
_cell_volume   27.15
_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  Cr0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.84  0.0  0.13  1.0
  B  B2  1  0.95  0.51  0.55  1.0

Cr B B
Cr B B 0 2 o - - 0 1 o o o 0 1 - o - 1 2 o - - 1 2 + - o 