data_CuSiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   3.23
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSiB2
_chemical_formula_sum   'Cu1 Si1 B2'
_cell_volume   41.21
_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
  Cu  Cu2  1  0.4  0.61  0.86  1.0
  Si  Si3  1  0.0  0.0  0.65  1.0
  B  B0  1  0.4  0.61  0.47  1.0
  B  B1  1  0.0  0.0  0.85  1.0

data_CuSiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   3.23
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSiB2
_chemical_formula_sum   'Cu1 Si1 B2'
_cell_volume   41.21
_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
  Si  Si0  1  0.0  0.0  0.65  1.0
  Cu  Cu1  1  0.4  0.61  0.86  1.0
  B  B2  1  0.0  0.0  0.85  1.0
  B  B3  1  0.4  0.61  0.47  1.0

Cu Si B B
Cu Si B B 0 3 o + o 0 3 + + o 0 1 o + o 0 2 o o o 1 3 o o o 1 2 o - o 