data_Na2GaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   6.8
_cell_angle_alpha   104.39
_cell_angle_beta   104.39
_cell_angle_gamma   55.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2GaB
_chemical_formula_sum   'Na2 Ga1 B1'
_cell_volume   85.61
_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  0.14  0.0  0.08  1.0
  Na  Na3  1  0.12  0.0  0.49  1.0
  Ga  Ga1  1  0.95  0.0  0.57  1.0
  B  B0  1  0.54  0.0  0.65  1.0

data_Na2GaB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.99
_cell_length_c   6.8
_cell_angle_alpha   104.39
_cell_angle_beta   90.0
_cell_angle_gamma   117.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2GaB
_chemical_formula_sum   'Na2 Ga1 B1'
_cell_volume   85.61
_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  0.86  0.92  1.0
  Na  Na1  1  0.0  0.88  0.51  1.0
  Ga  Ga2  1  0.0  0.05  0.43  1.0
  B  B3  1  0.0  0.46  0.35  1.0

Na Na Ga B