data_CuB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   18.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB2
_chemical_formula_sum   'Cu8 B16'
_cell_volume   207.94
_cell_formula_units_Z   8
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
  Cu  Cu16  1  0.0  0.0  0.05  1.0
  Cu  Cu17  1  0.0  0.0  0.89  1.0
  Cu  Cu18  1  0.0  0.0  0.58  1.0
  Cu  Cu19  1  0.0  0.0  0.35  1.0
  Cu  Cu20  1  0.0  0.06  0.35  1.0
  Cu  Cu21  1  0.78  0.03  0.59  1.0
  Cu  Cu22  1  0.78  0.03  0.81  1.0
  Cu  Cu23  1  0.0  0.06  0.12  1.0
  B  B0  1  0.0  0.06  0.66  1.0
  B  B1  1  0.78  0.03  0.27  1.0
  B  B2  1  0.78  0.03  0.19  1.0
  B  B3  1  0.0  0.06  0.74  1.0
  B  B4  1  0.89  0.54  0.47  1.0
  B  B5  1  0.78  0.0  0.47  1.0
  B  B6  1  0.11  0.54  0.47  1.0
  B  B7  1  0.89  0.54  0.0  1.0
  B  B8  1  0.78  0.0  0.0  1.0
  B  B9  1  0.11  0.54  0.0  1.0
  B  B10  1  0.11  0.57  0.2  1.0
  B  B11  1  0.0  0.03  0.2  1.0
  B  B12  1  0.89  0.57  0.2  1.0
  B  B13  1  0.67  0.52  0.73  1.0
  B  B14  1  0.78  0.05  0.73  1.0
  B  B15  1  0.89  0.52  0.73  1.0

data_CuB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   18.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB2
_chemical_formula_sum   'Cu8 B16'
_cell_volume   207.94
_cell_formula_units_Z   8
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
  Cu  Cu0  1  0.0  0.0  0.05  1.0
  Cu  Cu1  1  0.0  0.0  0.35  1.0
  Cu  Cu2  1  0.0  0.0  0.58  1.0
  Cu  Cu3  1  0.0  0.0  0.89  1.0
  Cu  Cu4  1  0.0  0.06  0.12  1.0
  Cu  Cu5  1  0.0  0.06  0.35  1.0
  Cu  Cu6  1  0.78  0.03  0.59  1.0
  Cu  Cu7  1  0.78  0.03  0.81  1.0
  B  B8  1  0.0  0.03  0.2  1.0
  B  B9  1  0.0  0.06  0.66  1.0
  B  B10  1  0.0  0.06  0.74  1.0
  B  B11  1  0.11  0.54  0.0  1.0
  B  B12  1  0.11  0.54  0.47  1.0
  B  B13  1  0.11  0.57  0.2  1.0
  B  B14  1  0.67  0.52  0.73  1.0
  B  B15  1  0.78  0.0  0.0  1.0
  B  B16  1  0.78  0.0  0.47  1.0
  B  B17  1  0.78  0.03  0.19  1.0
  B  B18  1  0.78  0.03  0.27  1.0
  B  B19  1  0.78  0.05  0.73  1.0
  B  B20  1  0.89  0.57  0.2  1.0
  B  B21  1  0.89  0.54  0.0  1.0
  B  B22  1  0.89  0.54  0.47  1.0
  B  B23  1  0.89  0.52  0.73  1.0

Cu Cu Cu Cu Cu Cu Cu Cu B B B B B B B B B B B B B B B B