data_CaAlBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.45
_cell_length_b   8.45
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlBO4
_chemical_formula_sum   'Ca4 Al4 B4 O16'
_cell_volume   340.27
_cell_formula_units_Z   4
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  Ca8  1  0.19  0.66  0.08  1.0
  Ca  Ca9  1  0.79  0.34  0.08  1.0
  Ca  Ca10  1  0.79  0.66  0.94  1.0
  Ca  Ca11  1  0.19  0.34  0.94  1.0
  Al  Al0  1  0.19  0.14  0.27  1.0
  Al  Al1  1  0.79  0.86  0.27  1.0
  Al  Al2  1  0.79  0.14  0.41  1.0
  Al  Al3  1  0.19  0.86  0.41  1.0
  B  B4  1  0.1  0.35  0.69  1.0
  B  B5  1  0.89  0.65  0.69  1.0
  B  B6  1  0.89  0.35  0.55  1.0
  B  B7  1  0.1  0.65  0.55  1.0
  O  O12  1  0.02  0.14  0.44  1.0
  O  O13  1  0.96  0.86  0.44  1.0
  O  O14  1  0.96  0.14  0.3  1.0
  O  O15  1  0.02  0.86  0.3  1.0
  O  O16  1  0.94  0.1  0.62  1.0
  O  O17  1  0.04  0.9  0.62  1.0
  O  O18  1  0.04  0.1  0.48  1.0
  O  O19  1  0.94  0.9  0.48  1.0
  O  O20  1  0.65  0.17  0.95  1.0
  O  O21  1  0.34  0.83  0.95  1.0
  O  O22  1  0.34  0.17  0.08  1.0
  O  O23  1  0.65  0.83  0.08  1.0
  O  O24  1  0.3  0.03  0.02  1.0
  O  O25  1  0.69  0.97  0.02  1.0
  O  O26  1  0.69  0.03  0.88  1.0
  O  O27  1  0.3  0.97  0.88  1.0

data_CaAlBO4
_symmetry_space_group_name_H-M   P2
_cell_length_a   7.98
_cell_length_b   5.72
_cell_length_c   8.45
_cell_angle_alpha   90.0
_cell_angle_beta   118.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   CaAlBO4
_chemical_formula_sum   'Ca4 Al4 B4 O16'
_cell_volume   340.27
_cell_formula_units_Z   4
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  2  0.34  0.06  0.14  1.0
  Ca  Ca1  2  0.34  0.92  0.54  1.0
  Al  Al2  2  0.14  0.59  0.34  1.0
  Al  Al3  2  0.14  0.73  0.94  1.0
  B  B4  2  0.35  0.31  0.25  1.0
  B  B5  2  0.35  0.45  0.46  1.0
  O  O6  2  0.03  0.12  0.34  1.0
  O  O7  2  0.03  0.98  0.73  1.0
  O  O8  2  0.1  0.38  0.16  1.0
  O  O9  2  0.1  0.52  0.05  1.0
  O  O10  2  0.14  0.56  0.11  1.0
  O  O11  2  0.14  0.7  0.17  1.0
  O  O12  2  0.17  0.05  0.51  1.0
  O  O13  2  0.17  0.92  0.82  1.0

Ca Ca Ca Ca Al Al Al Al B B B B O O O O O O O O O O O O O O O O
Ca Ca Ca Ca Al Al Al Al B B B B O O O O O O O O O O O O O O O O 0 21 o o - 1 20 o o - 2 9 o o o 3 8 o o o 4 18 o o o 4 12 o o o 4 22 o o o 5 23 o o o 5 13 o o o 5 19 o o o 6 10 o o o 6 16 o o o 6 14 o o o 6 12 + o o 7 15 o o o 7 13 - o o 7 17 o o o 7 11 o o o 8 16 - o o 8 10 - o o 8 12 o o o 9 13 o o o 9 17 + o o 9 11 + o o 10 11 + o o 12 18 o o o 12 14 - o o 12 16 - o o 13 19 o o o 13 15 + o o 13 17 + o o 16 18 + o o 17 19 - o o 20 26 o o o 21 27 o o o 22 24 o o o 23 25 o o o 24 27 o - - 25 26 o + - 