data_CaB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   3.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB3
_chemical_formula_sum   'Ca2 B6'
_cell_volume   91.23
_cell_formula_units_Z   2
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  Ca6  1  0.79  0.4  0.84  1.0
  Ca  Ca7  1  0.79  0.6  0.53  1.0
  B  B0  1  0.79  0.87  0.84  1.0
  B  B1  1  0.79  0.13  0.53  1.0
  B  B2  1  0.72  0.58  0.84  1.0
  B  B3  1  0.86  0.42  0.53  1.0
  B  B4  1  0.72  0.42  0.53  1.0
  B  B5  1  0.86  0.58  0.84  1.0

data_CaB3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.37
_cell_length_b   5.58
_cell_length_c   5.6
_cell_angle_alpha   119.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaB3
_chemical_formula_sum   'Ca2 B6'
_cell_volume   91.23
_cell_formula_units_Z   2
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  0.4  0.9  1.0
  B  B1  2  0.34  0.58  0.15  1.0
  B  B2  2  0.34  0.87  0.37  1.0
  B  B3  2  0.34  0.58  0.01  1.0

Ca Ca B B B B B B