data_Na2SiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   51.34
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2SiB
_chemical_formula_sum   'Na2 Si1 B1'
_cell_volume   80.52
_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  Na1  1  0.79  0.0  0.97  1.0
  Na  Na2  1  0.0  0.0  0.92  1.0
  Si  Si3  1  0.79  0.0  0.61  1.0
  B  B0  1  0.0  0.0  0.88  1.0

data_Na2SiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   4.65
_cell_length_c   5.37
_cell_angle_alpha   115.67
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2SiB
_chemical_formula_sum   'Na2 Si1 B1'
_cell_volume   80.52
_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  0.92  0.92  1.0
  Na  Na1  1  0.21  0.97  0.97  1.0
  Si  Si2  1  0.21  0.61  0.61  1.0
  B  B3  1  0.0  0.88  0.88  1.0

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