data_CaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.45
_cell_angle_alpha   95.09
_cell_angle_beta   95.09
_cell_angle_gamma   34.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2
_chemical_formula_sum   'Ca2 B4'
_cell_volume   85.72
_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  Ca4  1  0.83  0.0  0.27  1.0
  Ca  Ca5  1  0.73  0.0  0.21  1.0
  B  B0  1  0.37  0.0  0.93  1.0
  B  B1  1  0.13  0.0  0.65  1.0
  B  B2  1  0.46  0.0  0.81  1.0
  B  B3  1  0.12  0.0  0.76  1.0

data_CaB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   5.25
_cell_length_c   5.45
_cell_angle_alpha   95.09
_cell_angle_beta   90.0
_cell_angle_gamma   107.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2
_chemical_formula_sum   'Ca2 B4'
_cell_volume   85.72
_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  Ca0  1  0.0  0.17  0.73  1.0
  Ca  Ca1  1  0.0  0.27  0.79  1.0
  B  B2  1  0.0  0.54  0.19  1.0
  B  B3  1  0.0  0.63  0.07  1.0
  B  B4  1  0.0  0.87  0.35  1.0
  B  B5  1  0.0  0.88  0.24  1.0

Ca Ca B B B B