data_NaGaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   6.18
_cell_angle_alpha   107.96
_cell_angle_beta   107.96
_cell_angle_gamma   47.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaGaB2
_chemical_formula_sum   'Na1 Ga1 B2'
_cell_volume   64.12
_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  0.67  0.0  0.14  1.0
  Ga  Ga2  1  0.59  0.0  0.56  1.0
  B  B0  1  0.43  0.0  0.91  1.0
  B  B1  1  0.76  0.0  0.93  1.0

data_NaGaB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   3.86
_cell_length_c   6.18
_cell_angle_alpha   107.96
_cell_angle_beta   90.0
_cell_angle_gamma   113.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaGaB2
_chemical_formula_sum   'Na1 Ga1 B2'
_cell_volume   64.12
_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  0.33  0.86  1.0
  Ga  Ga1  1  0.0  0.41  0.44  1.0
  B  B2  1  0.0  0.24  0.07  1.0
  B  B3  1  0.0  0.57  0.09  1.0

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