data_AlCrB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   4.1
_cell_angle_alpha   91.56
_cell_angle_beta   91.56
_cell_angle_gamma   43.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrB2
_chemical_formula_sum   'Al1 Cr1 B2'
_cell_volume   45.21
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.67  0.0  0.05  1.0
  B  B1  1  0.46  0.0  0.08  1.0
  B  B2  1  0.88  0.0  0.02  1.0

data_AlCrB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.01
_cell_length_c   4.1
_cell_angle_alpha   91.56
_cell_angle_beta   90.0
_cell_angle_gamma   111.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrB2
_chemical_formula_sum   'Al1 Cr1 B2'
_cell_volume   45.21
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.33  0.95  1.0
  B  B2  1  0.0  0.12  0.98  1.0
  B  B3  1  0.0  0.54  0.92  1.0

Al Cr B B