data_CaB8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   94.64
_cell_angle_beta   94.64
_cell_angle_gamma   146.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB8
_chemical_formula_sum   'Ca1 B8'
_cell_volume   83.32
_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  Ca8  1  0.0  0.0  0.0  1.0
  B  B0  1  0.97  0.03  0.54  1.0
  B  B1  1  0.03  0.97  0.54  1.0
  B  B2  1  0.77  0.0  0.0  1.0
  B  B3  1  0.97  0.97  0.54  1.0
  B  B4  1  0.0  0.77  0.0  1.0
  B  B5  1  0.7  0.7  0.0  1.0
  B  B6  1  0.58  0.0  0.0  1.0
  B  B7  1  0.0  0.58  0.0  1.0

data_CaB8
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.09
_cell_length_b   10.39
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   106.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaB8
_chemical_formula_sum   'Ca2 B16'
_cell_volume   166.64
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  B  B1  4  0.0  0.03  0.46  1.0
  B  B2  4  0.12  0.88  0.0  1.0
  B  B3  4  0.21  0.79  0.0  1.0
  B  B4  2  0.03  0.0  0.46  1.0
  B  B5  2  0.3  0.0  0.0  1.0

Ca B B B B B B B B
Ca B B B B B B B B 0 6 - - o 0 3 - o o 0 5 o - o 1 4 o - o 2 4 - o o 3 7 o o o 5 8 o o o 