data_CaAlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   3.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlB2
_chemical_formula_sum   'Ca1 Al1 B2'
_cell_volume   55.69
_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
  Ca  Ca3  1  0.87  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.43  0.53  0.65  1.0
  B  B2  1  0.43  0.47  0.65  1.0

data_CaAlB2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.29
_cell_length_b   4.11
_cell_length_c   4.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaAlB2
_chemical_formula_sum   'Ca1 Al1 B2'
_cell_volume   55.71
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ca  Ca0  1  0.0  0.0  0.87  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  B  B2  2  0.65  0.47  0.43  1.0

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