data_CaAl2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   150.02
_cell_angle_beta   126.79
_cell_angle_gamma   62.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2B
_chemical_formula_sum   'Ca1 Al2 B1'
_cell_volume   68.72
_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  0.0  0.0  0.77  1.0
  Al  Al0  1  0.0  0.5  0.02  1.0
  Al  Al1  1  0.44  0.0  0.75  1.0
  B  B2  1  0.0  0.0  0.0  1.0

data_CaAl2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.99
_cell_length_c   5.57
_cell_angle_alpha   116.61
_cell_angle_beta   104.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2B
_chemical_formula_sum   'Ca1 Al2 B1'
_cell_volume   68.72
_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  Ca0  1  0.0  0.77  0.77  1.0
  Al  Al1  1  0.0  0.75  0.31  1.0
  Al  Al2  1  0.5  0.53  0.53  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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