data_Na2CuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68
_cell_length_b   3.22
_cell_length_c   8.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CuB
_chemical_formula_sum   'Na2 Cu1 B1'
_cell_volume   70.08
_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
  Na  Na2  1  0.0  0.0  0.64  1.0
  Na  Na3  1  0.34  0.61  0.49  1.0
  Cu  Cu1  1  0.34  0.61  0.19  1.0
  B  B0  1  0.0  0.0  0.97  1.0

data_Na2CuB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   3.22
_cell_length_c   8.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CuB
_chemical_formula_sum   'Na2 Cu1 B1'
_cell_volume   70.08
_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
  Na  Na0  1  0.0  0.0  0.64  1.0
  Na  Na1  1  0.34  0.61  0.49  1.0
  Cu  Cu2  1  0.34  0.61  0.19  1.0
  B  B3  1  0.0  0.0  0.97  1.0

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