data_NaB2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   2.98
_cell_length_c   6.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaB2Cl
_chemical_formula_sum   'Na1 B2 Cl1'
_cell_volume   56.77
_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  Na3  1  0.0  0.0  0.79  1.0
  B  B0  1  0.41  0.49  0.69  1.0
  B  B1  1  0.0  0.0  0.86  1.0
  Cl  Cl2  1  0.41  0.49  0.48  1.0

data_NaB2Cl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.83
_cell_length_b   2.98
_cell_length_c   6.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NaB2Cl
_chemical_formula_sum   'Na1 B2 Cl1'
_cell_volume   56.77
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.79  1.0
  B  B1  1  0.0  0.0  0.86  1.0
  B  B2  1  0.41  0.5  0.69  1.0
  Cl  Cl3  1  0.41  0.5  0.48  1.0

Na B B Cl
Na B B Cl 0 2 o o o 1 3 o o o 