data_AlCr2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   135.36
_cell_angle_beta   135.36
_cell_angle_gamma   64.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCr2B
_chemical_formula_sum   'Al1 Cr2 B1'
_cell_volume   43.19
_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  0.76  1.0
  Cr  Cr2  1  0.69  0.0  0.88  1.0
  Cr  Cr3  1  0.0  0.69  0.88  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_AlCr2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.46
_cell_angle_alpha   90.0
_cell_angle_beta   122.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlCr2B
_chemical_formula_sum   'Al2 Cr4 B2'
_cell_volume   86.37
_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
  Al  Al0  2  0.0  0.0  0.76  1.0
  Cr  Cr1  4  0.15  0.15  0.19  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Al Cr Cr B
Al Cr Cr B 0 3 o o + 1 3 + o + 2 3 o + + 