data_CaCuB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuB2
_chemical_formula_sum   'Ca1 Cu1 B2'
_cell_volume   60.86
_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  Ca2  1  0.0  0.0  0.67  1.0
  Cu  Cu3  1  0.59  0.0  0.12  1.0
  B  B0  1  0.0  0.0  0.28  1.0
  B  B1  1  0.59  0.0  0.82  1.0

data_CaCuB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.25
_cell_length_b   5.55
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCuB2
_chemical_formula_sum   'Ca2 Cu2 B4'
_cell_volume   121.76
_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  0.33  1.0
  Cu  Cu1  2  0.41  0.0  0.88  1.0
  B  B2  2  0.0  0.0  0.72  1.0
  B  B3  2  0.41  0.0  0.18  1.0

Ca Cu B B