data_Na2GaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.24
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2GaB
_chemical_formula_sum   'Na2 Ga1 B1'
_cell_volume   81.99
_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  0.66  1.0
  Na  Na3  1  0.56  0.62  0.5  1.0
  Ga  Ga1  1  0.56  0.62  0.32  1.0
  B  B0  1  0.0  0.0  0.8  1.0

data_Na2GaB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   3.24
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2GaB
_chemical_formula_sum   'Na2 Ga1 B1'
_cell_volume   81.99
_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  0.66  1.0
  Na  Na1  1  0.56  0.62  0.5  1.0
  Ga  Ga2  1  0.56  0.62  0.32  1.0
  B  B3  1  0.0  0.0  0.8  1.0

Na Na Ga B
Na Na Ga B 0 3 o o o 1 2 o o o 